827
  -OEChem-02210614362D

 22 21  0     1  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 C   0  0  0  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
    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
    7.7331    0.2500    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
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -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
    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
    3.7321    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0600    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
    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
    6.4685   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -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  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgAAAACgAACAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAIFAEAAAAEAAAAgwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_NAME>
pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentane-1,2,3,4,5-pentol

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

> <PUBCHEM_CACTVS_XLOGP>
-2.782

> <PUBCHEM_OPENEYE_MF>
C5H12O5

> <PUBCHEM_OPENEYE_MW>
152.146

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

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

> <PUBCHEM_CACTVS_TPSA>
101.15

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3669

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00379

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.9
Is a reactant or product of enzyme EC 1.1.1.10
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 2.7.1.122

> <PUBCHEM_SUBSTANCE_SYNONYM>
87-99-0
C00379
Xylitol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
87-99-0

> <PUBCHEM_XREF_EXT_ID>
C00379

> <PUBCHEM_GENBANK_PROTEIN_ID>
442618
493797
515110
515111
515112
515113
576362
576363
576364
576365
1127255
2981775
2981776
3114346
3114349
3114350
8569627
8569628
13096112
13096113
20663833
22218838
22218839
22218950
22218951
22218952
22218953
34810765
34810766
34810767
34810768
46015247
46015248
46015262
46015263
49259385
51247543
51247544
55670789
55670790
55670791
56553630
56553631
56553632
56553633
58176718
58176719
58176720
58176721
62738430
73535451
73535452
73535453
73535454

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00379

> <PUBCHEM_CID_ASSOCIATIONS>
827  1

> <PUBCHEM_BONDANNOTATIONS>
2  5  3
3  6  3

$$$$