75050
  -OEChem-04252411232D

 64 63  0     0  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   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
   13.7953   -0.2500    0.0000 C   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
   14.6613    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
   15.5273   -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
   16.3933    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
   17.2594   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5307    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -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
   14.2628    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
    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
   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
    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
   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
    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
   20.2560    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4589    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
   20.4135   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2604   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0335    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  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
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 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 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACAAAEAAADAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-octadecoxyethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-octadecoxyethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-octadecoxyethanol

> <PUBCHEM_IUPAC_NAME>
2-octadecoxyethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-octadecoxyethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-stearyloxyethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ICIDSZQHPUZUHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
8.4

> <PUBCHEM_EXACT_MASS>
314.318480578

> <PUBCHEM_MOLECULAR_FORMULA>
C20H42O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCOCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCOCCO

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.318480578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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

$$$$