7745
  -OEChem-11232513012D

 21 20  0     1  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
    4.2690    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    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
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
35.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAACAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpentan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1-pentanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpentan-1-ol

> <PUBCHEM_IUPAC_NAME>
2-methylpentan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpentan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpentan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PFNHSEQQEPMLNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
102.104465066

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
102.17

> <PUBCHEM_SMILES>
CCCC(C)CO

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCC(C)CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.104465066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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  6  3

$$$$
