8103
  DSViewer          3D                             0

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.8695    0.4520   -0.0006 O   0  0  0  0  0  0  0  0  0  1
    5.1994   -0.4109    0.0003 C   0  0  0  0  0  0  0  0  0  2
    3.9347    0.4650    0.0002 C   0  0  0  0  0  0  0  0  0  3
    6.4459    0.4907   -0.0002 C   0  0  0  0  0  0  0  0  0  4
    2.6875   -0.4365    0.0007 C   0  0  0  0  0  0  0  0  0  5
    7.7110   -0.3851   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    1.4216    0.4395    0.0007 C   0  0  0  0  0  0  0  0  0  7
    5.2060   -1.0396    0.8906 H   0  0  0  0  0  0  0  0  0  8
    5.2057   -1.0402   -0.8896 H   0  0  0  0  0  0  0  0  0  9
    3.9285    1.0944    0.8901 H   0  0  0  0  0  0  0  0  0 10
    3.9282    1.0938   -0.8901 H   0  0  0  0  0  0  0  0  0 11
    6.4392    1.1195   -0.8906 H   0  0  0  0  0  0  0  0  0 12
    6.4395    1.1201    0.8897 H   0  0  0  0  0  0  0  0  0 13
    2.6938   -1.0659   -0.8892 H   0  0  0  0  0  0  0  0  0 14
    2.6941   -1.0653    0.8911 H   0  0  0  0  0  0  0  0  0 15
    7.7172   -1.0144   -0.8901 H   0  0  0  0  0  0  0  0  0 16
    7.7175   -1.0138    0.8902 H   0  0  0  0  0  0  0  0  0 17
    0.5378   -0.1983    0.0010 H   0  0  0  0  0  0  0  0  0 18
    1.4146    1.0686   -0.8894 H   0  0  0  0  0  0  0  0  0 19
    1.4149    1.0692    0.8903 H   0  0  0  0  0  0  0  0  0 20
    9.6833   -0.1109   -0.0005 H   0  0  0  0  0  0  0  0  0 21
  1  6  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
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  5 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>
8103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
27.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexanol

> <PUBCHEM_IUPAC_NAME>
hexan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
102.104

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
102.175

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCO

> <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>
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

$$$$
