74822
  -OEChem-05122415102D

 84 83  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
   14.6613    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
   15.5273   -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
   16.3933    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
   17.2594   -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
   18.1254    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
   18.9914   -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
   19.8574    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
   20.7235   -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
   21.5895    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
   22.4555   -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
   23.3215    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876   -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
   25.0536    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
   25.9196   -0.2500    0.0000 C   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
   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
   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
   13.3278    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    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
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   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
   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
   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
    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
   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
    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
   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
    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
   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
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    7.3346    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1910    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
   22.0570   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8540   -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
   23.7201    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9230    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
   23.7890   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5861   -0.7249    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
   25.4521    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6551    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
   25.6096   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4566   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2296    0.2869    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 27  1  0  0  0  0
  1 84  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 16  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 17  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 20  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 21  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 22  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 24  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 25  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 26  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 27  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 28  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptacosan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-heptacosanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
heptacosan-1-ol

> <PUBCHEM_IUPAC_NAME>
heptacosan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptacosan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptacosan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ULCZGKYHRYJXAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
13.3

> <PUBCHEM_EXACT_MASS>
396.433116406

> <PUBCHEM_MOLECULAR_FORMULA>
C27H56O

> <PUBCHEM_MOLECULAR_WEIGHT>
396.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.433116406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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

$$$$