453
 OpenBabel05082101102D

 26 25  0  0  1  0  0  0  0  0999 V2000
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
453

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
105

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_CAS_NAME>
hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_NAME>
hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexane-1,2,3,4,5,6-hexol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
FBPFZTCFMRRESA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-3.1

>  <PUBCHEM_EXACT_MASS>
182.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
7  1  3
8  2  3
9  3  3
10  4  3

$$$$
