3579144
  -OEChem-06191310462D

 63 62  0     1  0  0  0  0  0999 V2000
    4.5981   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -0.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 57  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  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 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3579144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
icosan-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4-eicosanol

> <PUBCHEM_IUPAC_NAME>
icosan-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosan-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
eicosan-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H42O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(21)18-4-2/h20-21H,3-19H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BTTMZEBIMDNSPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
9.2

> <PUBCHEM_EXACT_MASS>
298.323566

> <PUBCHEM_MOLECULAR_FORMULA>
C20H42O

> <PUBCHEM_MOLECULAR_WEIGHT>
298.54688

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(CCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(CCC)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.323566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  44  3

$$$$