545551
  DSViewer          3D                             0

 45 44  0  0  0  0  0  0  0  0999 V2000
    6.0769   -1.7665   -0.0298 O   0  0  0  0  0  0  0  0  0  1
    7.0671    0.5158    0.2007 C   0  0  0  0  0  0  0  0  0  2
    8.3022    1.3141   -0.2598 C   0  0  0  0  0  0  0  0  0  3
    5.7953    1.3066   -0.2459 C   0  0  0  0  0  0  0  0  0  4
    9.5854    0.5898    0.1903 C   0  0  0  0  0  0  0  0  0  5
    4.4851    0.6418    0.2220 C   0  0  0  0  0  0  0  0  0  6
    7.1487   -0.9116   -0.4388 C   0  0  0  0  0  0  0  0  0  7
   10.8157    1.3883   -0.2723 C   0  0  0  0  0  0  0  0  0  8
    3.2804    1.4555   -0.2735 C   0  0  0  0  0  0  0  0  0  9
   12.0945    0.6611    0.1783 C   0  0  0  0  0  0  0  0  0 10
    1.9860    0.7627    0.1858 C   0  0  0  0  0  0  0  0  0 11
   13.3273    1.4587   -0.2831 C   0  0  0  0  0  0  0  0  0 12
    0.7682    1.5585   -0.3136 C   0  0  0  0  0  0  0  0  0 13
   14.6072    0.7318    0.1685 C   0  0  0  0  0  0  0  0  0 14
   -0.5231    0.8552    0.1431 C   0  0  0  0  0  0  0  0  0 15
    7.0830    0.4318    1.2966 H   0  0  0  0  0  0  0  0  0 16
    8.2954    1.3972   -1.3466 H   0  0  0  0  0  0  0  0  0 17
    8.2748    2.3104    0.1815 H   0  0  0  0  0  0  0  0  0 18
    5.8449    2.3117    0.1731 H   0  0  0  0  0  0  0  0  0 19
    5.7863    1.3662   -1.3342 H   0  0  0  0  0  0  0  0  0 20
    4.4289   -0.3693   -0.1813 H   0  0  0  0  0  0  0  0  0 21
    4.4699    0.6004    1.3112 H   0  0  0  0  0  0  0  0  0 22
    9.5936    0.5078    1.2772 H   0  0  0  0  0  0  0  0  0 23
    9.6130   -0.4069   -0.2501 H   0  0  0  0  0  0  0  0  0 24
    8.0921   -1.3713   -0.1440 H   0  0  0  0  0  0  0  0  0 25
    7.1173   -0.8091   -1.5235 H   0  0  0  0  0  0  0  0  0 26
   10.8080    1.4709   -1.3591 H   0  0  0  0  0  0  0  0  0 27
   10.7894    2.3848    0.1686 H   0  0  0  0  0  0  0  0  0 28
    3.3234    2.4622    0.1422 H   0  0  0  0  0  0  0  0  0 29
    3.2991    1.5102   -1.3620 H   0  0  0  0  0  0  0  0  0 30
    1.9510   -0.2474   -0.2225 H   0  0  0  0  0  0  0  0  0 31
    1.9667    0.7159    1.2746 H   0  0  0  0  0  0  0  0  0 32
   12.1014    0.5780    1.2651 H   0  0  0  0  0  0  0  0  0 33
   12.1205   -0.3353   -0.2630 H   0  0  0  0  0  0  0  0  0 34
    0.7986    2.5669    0.0991 H   0  0  0  0  0  0  0  0  0 35
    0.7888    1.6101   -1.4022 H   0  0  0  0  0  0  0  0  0 36
   13.3207    1.5412   -1.3699 H   0  0  0  0  0  0  0  0  0 37
   13.3010    2.4553    0.1577 H   0  0  0  0  0  0  0  0  0 38
    6.1726   -2.6480   -0.4665 H   0  0  0  0  0  0  0  0  0 39
   15.4806    1.2962   -0.1580 H   0  0  0  0  0  0  0  0  0 40
   14.6340   -0.2650   -0.2718 H   0  0  0  0  0  0  0  0  0 41
   14.6143    0.6488    1.2553 H   0  0  0  0  0  0  0  0  0 42
   -1.3878    1.4173   -0.2095 H   0  0  0  0  0  0  0  0  0 43
   -0.5436    0.8032    1.2317 H   0  0  0  0  0  0  0  0  0 44
   -0.5533   -0.1534   -0.2691 H   0  0  0  0  0  0  0  0  0 45
  1  7  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2 16  1  0  0  0
  3  5  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  6  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  8  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  9  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 12  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 14  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
545551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexyloctan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-hexyl-1-octanol

> <PUBCHEM_IUPAC_NAME>
2-hexyloctan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexyloctan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexyloctan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H30O/c1-3-5-7-9-11-14(13-15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QNMCWJOEQBZQHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
214.23

> <PUBCHEM_MOLECULAR_FORMULA>
C14H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
214.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CCCCCC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(CCCCCC)CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$
