453
  -OEChem-02210611352D

 26 25  0     1  0  0  0  0  0999 V2000
    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
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -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
    7.7331    0.2500    0.0000 C   0  0  0  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
    5.6719   -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
    6.5380    1.5600    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
    3.7321    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
    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
    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgAAAACgAACAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAIFAEAAAAEAAARgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_CACTVS_XLOGP>
-3.506

> <PUBCHEM_OPENEYE_MF>
C6H14O6

> <PUBCHEM_OPENEYE_MW>
182.172

> <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>
121.38

> <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_SUBSTANCE_ID>
3682

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00392

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.11
Is a reactant or product of enzyme EC 1.1.1.67
Is a reactant or product of enzyme EC 1.1.1.138
Is a reactant or product of enzyme EC 1.1.2.2
Is a reactant or product of enzyme EC 1.1.3.40
Is a reactant or product of enzyme EC 2.7.1.69
Is a reactant or product of enzyme EC 3.1.3.22

> <PUBCHEM_SUBSTANCE_SYNONYM>
69-65-8
C00392
D-Mannitol
Mannitol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
69-65-8

> <PUBCHEM_XREF_EXT_ID>
C00392

> <PUBCHEM_GENBANK_PROTEIN_ID>
442961
1827648
1827887
2392298
2554671
2780991
2780992
2914299
2914300
2914331
3212513
3212514
3212515
3318962
3402187
3402188
3659927
3659928
3659929
3659930
3660335
11513745
11513746
14488787
14719615
14719616
14719617
14719618
14719619
14719620
14719621
14719622
14719623
14719624
14719625
14719626
27065389
27065527
27065528
30749733
30749734
30749735
30749736
31615741
31615742
33358188
33358189
33358190
34810489
60593883
60593884
60593885
66360303
66360304
66360305
66360306

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00392

> <PUBCHEM_CID_ASSOCIATIONS>
453  1

> <PUBCHEM_BONDANNOTATIONS>
1  6  3
2  5  3
3  7  3
4  8  3

$$$$