10976
  DSViewer          3D                             0

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.0792    1.1875    0.5192 O   0  0  0  0  0  0  0  0  0  1
    4.7044    0.4403   -0.2228 C   0  0  0  0  0  0  0  0  0  2
    3.5014    1.1438    0.4323 C   0  0  0  0  0  0  0  0  0  3
    6.0090    1.0649    0.2997 C   0  0  0  0  0  0  0  0  0  4
    2.1895    0.5233   -0.0867 C   0  0  3  0  0  0  0  0  0  5
    7.2105    0.3607   -0.3546 C   0  0  0  0  0  0  0  0  0  6
    2.1430   -0.9759    0.2703 C   0  0  0  0  0  0  0  0  0  7
    8.5173    0.9847    0.1677 C   0  0  0  0  0  0  0  0  0  8
    4.6844   -0.6208    0.0259 H   0  0  0  0  0  0  0  0  0  9
    4.6512    0.5615   -1.3047 H   0  0  0  0  0  0  0  0  0 10
    3.5561    1.0223    1.5142 H   0  0  0  0  0  0  0  0  0 11
    3.5232    2.2048    0.1838 H   0  0  0  0  0  0  0  0  0 12
    6.0295    2.1258    0.0505 H   0  0  0  0  0  0  0  0  0 13
    6.0620    0.9442    1.3817 H   0  0  0  0  0  0  0  0  0 14
    2.1358    0.6422   -1.1784 H   0  0  0  0  0  0  0  0  0 15
    7.1896   -0.7003   -0.1055 H   0  0  0  0  0  0  0  0  0 16
    7.1573    0.4815   -1.4366 H   0  0  0  0  0  0  0  0  0 17
    2.9889   -1.4861   -0.1904 H   0  0  0  0  0  0  0  0  0 18
    1.2133   -1.4091   -0.0987 H   0  0  0  0  0  0  0  0  0 19
    2.1938   -1.0940    1.3527 H   0  0  0  0  0  0  0  0  0 20
    9.3689    0.4863   -0.2954 H   0  0  0  0  0  0  0  0  0 21
    8.5709    0.8643    1.2497 H   0  0  0  0  0  0  0  0  0 22
    8.5387    2.0457   -0.0810 H   0  0  0  0  0  0  0  0  0 23
    0.2365    0.7912    0.1852 H   0  0  0  0  0  0  0  0  0 24
  1  5  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  6  8  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
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
43.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-heptanol

> <PUBCHEM_IUPAC_NAME>
heptan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CETWDUZRCINIHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
116.12

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
116.201

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5  15  3

$$$$