8129
  DSViewer          3D                             0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.6619    0.4610    0.0003 O   0  0  0  0  0  0  0  0  0  1
    5.5962    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  2
    4.3381   -0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  3
    6.8490   -0.3832   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    3.0851    0.5172    0.0002 C   0  0  0  0  0  0  0  0  0  5
    8.1081    0.5016   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    1.8263   -0.3677    0.0002 C   0  0  0  0  0  0  0  0  0  7
    9.3622   -0.3912   -0.0003 C   0  0  0  0  0  0  0  0  0  8
    5.5981    1.1387   -0.8901 H   0  0  0  0  0  0  0  0  0  9
    5.5982    1.1386    0.8902 H   0  0  0  0  0  0  0  0  0 10
    4.3361   -1.0044   -0.8901 H   0  0  0  0  0  0  0  0  0 11
    4.3362   -1.0045    0.8901 H   0  0  0  0  0  0  0  0  0 12
    6.8470   -1.0123    0.8900 H   0  0  0  0  0  0  0  0  0 13
    6.8469   -1.0122   -0.8903 H   0  0  0  0  0  0  0  0  0 14
    3.0871    1.1462    0.8903 H   0  0  0  0  0  0  0  0  0 15
    3.0870    1.1463   -0.8899 H   0  0  0  0  0  0  0  0  0 16
    8.1100    1.1308   -0.8902 H   0  0  0  0  0  0  0  0  0 17
    8.1101    1.1307    0.8900 H   0  0  0  0  0  0  0  0  0 18
    1.8246   -0.9969    0.8903 H   0  0  0  0  0  0  0  0  0 19
    1.8245   -0.9968   -0.8900 H   0  0  0  0  0  0  0  0  0 20
   10.2545    0.2348   -0.0003 H   0  0  0  0  0  0  0  0  0 21
    9.3606   -1.0206   -0.8902 H   0  0  0  0  0  0  0  0  0 22
    9.3607   -1.0207    0.8896 H   0  0  0  0  0  0  0  0  0 23
   -0.1479   -0.1078    0.0003 H   0  0  0  0  0  0  0  0  0 24
  1  7  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
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 17  1  0  0  0
  6 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>
8129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
35.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-heptanol

> <PUBCHEM_IUPAC_NAME>
heptan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
116.12

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
116.201

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCO

> <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>
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

$$$$