21432
  -OEChem-05102415012D

 30 29  0     1  0  0  0  0  0999 V2000
    2.5369   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
80.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyloctan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-3-octanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyloctan-3-ol

> <PUBCHEM_IUPAC_NAME>
3-methyloctan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyloctan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyloctan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JEWXYDDSLPIBBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
144.151415257

> <PUBCHEM_MOLECULAR_FORMULA>
C9H20O

> <PUBCHEM_MOLECULAR_WEIGHT>
144.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C)(CC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C)(CC)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.151415257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2  1  3

$$$$