453
  -OEChem-02210611542D

 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>
4052

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00794

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.14
Is a reactant or product of enzyme EC 1.1.1.15
Is a reactant or product of enzyme EC 1.1.1.21
Is a reactant or product of enzyme EC 1.1.99.21
Is a reactant or product of enzyme EC 1.1.99.28
Is a reactant or product of enzyme EC 2.7.1.1
Is a reactant or product of enzyme EC 2.7.1.-
Is a reactant or product of enzyme EC 3.1.3.50
Is a reactant or product of enzyme EC 3.2.1.22

> <PUBCHEM_SUBSTANCE_SYNONYM>
50-70-4
C00794
D-Glucitol
D-Sorbitol
L-Gulitol
Sorbitol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50-70-4

> <PUBCHEM_XREF_EXT_ID>
C00794

> <PUBCHEM_GENBANK_PROTEIN_ID>
229993
230790
442618
493797
515110
515111
515112
515113
576362
576363
576364
576365
1127255
2098323
2098324
2098325
2098326
2098327
2098328
2981775
2981776
3114346
3114349
3114350
3319075
3319076
3891376
5107491
5542103
5542104
6573639
6573640
7245352
7245424
8569627
8569628
13096112
13096113
14278239
17942843
17942844
17942845
17942846
17942847
17942848
17942849
17942850
17942851
17942852
17942853
17942854
17942855
17942856
17942857
17942858
17942859
17942860
20663833
22218838
22218839
22218950
22218951
22218952
22218953
33358179
34810765
34810766
34810767
34810768
39654099
39654100
46015221
46015222
46015223
46015224
46015225
46015226
46015227
46015228
46015229
46015230
46015231
46015232
46015262
46015263
47168708
47168709
47168710
47168711
47169424
47169425
49259385
51247543
51247544
52695597
55670789
55670790
55670791
56553630
56553631
56553632
56553633
56553811
58176718
58176719
58176720
58176721
61679825
61679826
61679827
61679828
61679829
61679830
62738430
73536017

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00794

> <PUBCHEM_CID_ASSOCIATIONS>
453  1

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

$$$$