957
  DSViewer          3D                             0

 27 26  0  0  0  0  0  0  0  0999 V2000
   10.9996   -0.4413   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    6.0650   -0.4714    0.0001 C   0  0  0  0  0  0  0  0  0  2
    4.8158    0.4260    0.0002 C   0  0  0  0  0  0  0  0  0  3
    7.3265    0.4087    0.0001 C   0  0  0  0  0  0  0  0  0  4
    3.5541   -0.4540    0.0003 C   0  0  0  0  0  0  0  0  0  5
    8.5761   -0.4886   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    2.3039    0.4434    0.0004 C   0  0  0  0  0  0  0  0  0  7
    9.8381    0.3917   -0.0000 C   0  0  0  0  0  0  0  0  0  8
    1.0410   -0.4368    0.0005 C   0  0  0  0  0  0  0  0  0  9
    6.0607   -1.1005    0.8902 H   0  0  0  0  0  0  0  0  0 10
    6.0606   -1.1004   -0.8901 H   0  0  0  0  0  0  0  0  0 11
    4.8203    1.0550    0.8904 H   0  0  0  0  0  0  0  0  0 12
    4.8202    1.0551   -0.8899 H   0  0  0  0  0  0  0  0  0 13
    7.3307    1.0378   -0.8900 H   0  0  0  0  0  0  0  0  0 14
    7.3308    1.0377    0.8903 H   0  0  0  0  0  0  0  0  0 15
    3.5498   -1.0831   -0.8899 H   0  0  0  0  0  0  0  0  0 16
    3.5499   -1.0832    0.8904 H   0  0  0  0  0  0  0  0  0 17
    8.5719   -1.1177    0.8901 H   0  0  0  0  0  0  0  0  0 18
    8.5718   -1.1176   -0.8902 H   0  0  0  0  0  0  0  0  0 19
    2.3084    1.0724    0.8906 H   0  0  0  0  0  0  0  0  0 20
    2.3083    1.0725   -0.8897 H   0  0  0  0  0  0  0  0  0 21
    9.8423    1.0207    0.8902 H   0  0  0  0  0  0  0  0  0 22
    9.8422    1.0208   -0.8901 H   0  0  0  0  0  0  0  0  0 23
    0.1550    0.1981    0.0006 H   0  0  0  0  0  0  0  0  0 24
    1.0363   -1.0663    0.8903 H   0  0  0  0  0  0  0  0  0 25
    1.0361   -1.0662   -0.8895 H   0  0  0  0  0  0  0  0  0 26
   11.8114    0.1245   -0.0001 H   0  0  0  0  0  0  0  0  0 27
  1  8  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  9  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
43.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-octanol

> <PUBCHEM_IUPAC_NAME>
octan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
130.136

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
130.228

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$
