12297
  DSViewer          3D                             0

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2322    1.0812   -0.6117 O   0  0  0  0  0  0  0  0  0  1
    3.6560    1.0416   -0.5899 C   0  0  0  0  0  0  0  0  0  2
    4.8788    0.4909    0.1672 C   0  0  0  0  0  0  0  0  0  3
    2.3607    0.5585    0.0916 C   0  0  3  0  0  0  0  0  0  4
    6.1675    0.9775   -0.5181 C   0  0  0  0  0  0  0  0  0  5
    2.3035   -0.9821    0.0736 C   0  0  0  0  0  0  0  0  0  6
    7.3891    0.4262    0.2386 C   0  0  0  0  0  0  0  0  0  7
    3.6851    2.1311   -0.5809 H   0  0  0  0  0  0  0  0  0  8
    3.6775    0.6856   -1.6200 H   0  0  0  0  0  0  0  0  0  9
    4.8587    0.8464    1.1974 H   0  0  0  0  0  0  0  0  0 10
    4.8515   -0.5987    0.1577 H   0  0  0  0  0  0  0  0  0 11
    2.3405    0.9142    1.1318 H   0  0  0  0  0  0  0  0  0 12
    6.1876    0.6224   -1.5485 H   0  0  0  0  0  0  0  0  0 13
    6.1952    2.0671   -0.5082 H   0  0  0  0  0  0  0  0  0 14
    3.1632   -1.3844    0.6094 H   0  0  0  0  0  0  0  0  0 15
    2.3212   -1.3349   -0.9576 H   0  0  0  0  0  0  0  0  0 16
    1.3856   -1.3178    0.5563 H   0  0  0  0  0  0  0  0  0 17
    8.3029    0.7702   -0.2459 H   0  0  0  0  0  0  0  0  0 18
    7.3616   -0.6635    0.2291 H   0  0  0  0  0  0  0  0  0 19
    7.3693    0.7808    1.2691 H   0  0  0  0  0  0  0  0  0 20
    0.4002    0.7733   -0.1738 H   0  0  0  0  0  0  0  0  0 21
  1  4  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12297

> <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>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-hexanol

> <PUBCHEM_IUPAC_NAME>
hexan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexan-2-ol

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

> <PUBCHEM_IUPAC_INCHIKEY>
QNVRIHYSUZMSGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
102.104

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
102.175

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.104

> <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>
4  12  3

$$$$
