38988758
  -OEChem-04242415472D

 33 32  0     1  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  6  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38988758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
71.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-propylheptan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-propyl-1-heptanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-propylheptan-1-ol

> <PUBCHEM_IUPAC_NAME>
(2S)-2-propylheptan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-propylheptan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-propylheptan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YLQLIQIAXYRMDL-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
158.167065321

> <PUBCHEM_MOLECULAR_FORMULA>
C10H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
158.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(CCC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@H](CCC)CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.167065321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
2  6  6

$$$$