20083
  DSViewer          3D                             0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.7745    1.0463    0.5288 O   0  0  0  0  0  0  0  0  0  1
    4.4255    0.4062   -0.1870 C   0  0  0  0  0  0  0  0  0  2
    5.7088    0.9884    0.4285 C   0  0  0  0  0  0  0  0  0  3
    3.1983    1.0332    0.5002 C   0  0  0  0  0  0  0  0  0  4
    6.9342    0.3583   -0.2549 C   0  0  0  0  0  0  0  0  0  5
    1.9069    0.4533   -0.1092 C   0  0  3  0  0  0  0  0  0  6
    8.2191    0.9385    0.3622 C   0  0  0  0  0  0  0  0  0  7
    1.8690   -1.0736    0.1021 C   0  0  0  0  0  0  0  0  0  8
    9.4461    0.3069   -0.3200 C   0  0  0  0  0  0  0  0  0  9
    4.3994    0.6310   -1.2532 H   0  0  0  0  0  0  0  0  0 10
    4.4106   -0.6740   -0.0423 H   0  0  0  0  0  0  0  0  0 11
    5.7254    2.0682    0.2809 H   0  0  0  0  0  0  0  0  0 12
    5.7334    0.7666    1.4954 H   0  0  0  0  0  0  0  0  0 13
    3.2273    0.8099    1.5666 H   0  0  0  0  0  0  0  0  0 14
    3.2142    2.1133    0.3540 H   0  0  0  0  0  0  0  0  0 15
    6.9165   -0.7217   -0.1089 H   0  0  0  0  0  0  0  0  0 16
    6.9104    0.5817   -1.3215 H   0  0  0  0  0  0  0  0  0 17
    1.8787    0.6754   -1.1857 H   0  0  0  0  0  0  0  0  0 18
    8.2373    2.0184    0.2149 H   0  0  0  0  0  0  0  0  0 19
    8.2421    0.7163    1.4290 H   0  0  0  0  0  0  0  0  0 20
    2.7317   -1.5296   -0.3834 H   0  0  0  0  0  0  0  0  0 21
    0.9536   -1.4780   -0.3301 H   0  0  0  0  0  0  0  0  0 22
    1.8947   -1.2940    1.1693 H   0  0  0  0  0  0  0  0  0 23
   10.3566    0.7174    0.1166 H   0  0  0  0  0  0  0  0  0 24
    9.4235    0.5286   -1.3870 H   0  0  0  0  0  0  0  0  0 25
    9.4283   -0.7730   -0.1732 H   0  0  0  0  0  0  0  0  0 26
   -0.0552    0.6759    0.1374 H   0  0  0  0  0  0  0  0  0 27
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6 18  1  0  0  0
  7  9  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
52.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-octanol

> <PUBCHEM_IUPAC_NAME>
octan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SJWFXCIHNDVPSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
130.136

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
130.228

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
6  1  3

$$$$
