5780
  -OEChem-02210611542D

 26 25  0     1  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  1  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
    2.5369    0.2500    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
    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
    6.8671   -1.2500    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
    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
    4.8059    0.5600    0.0000 H   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
    6.3301   -0.5600    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
    2.0000   -0.0600    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
    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
    7.4040   -1.5600    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  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  6  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgAAAACgAACAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAIFAEAAAAEAAARgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5R)-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/t3-,4+,5-,6-/m1/s1

> <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@@H]([C@H]([C@@H]([C@@H](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>
4

> <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_SUBSTANCE_ID>
148568

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000050704

> <PUBCHEM_SUBSTANCE_SYNONYM>
(-)-Sorbitol
1,2,3,4,5,6-Hexanehexol
15060-73-8
36134-87-9
3959-53-3
50-70-4
63800-20-4
75398-79-7
8013-15-8
8014-89-9
8036-93-9
8042-39-5
8045-74-7
8046-05-7
98201-93-5
AI3-19424
CCRIS 1898
Cholaxine
D-(-)-Sorbitol
D-1,2,3,4,5,6-Hexanehexol
D-Glucitol
D-Sorbite
D-Sorbitol
D-Sorbol
Diakarmon
EINECS 200-061-5
Esasorb
FEMA No. 3029
Foodol D 70
Glucarine
Glucitol
Glucitol, D-
Gulitol
HSDB 801
Hexahydric alcohol
Karion
Karion (carbohydrate)
Karion instant
L-Gulitol
Multitol
NSC 25944
Neosorb
Neosorb 20/60DC
Neosorb 70/02
Neosorb 70/70
Neosorb P 20/60
Neosorb P 60
Nivitin
Probilagol
SORBITOL
Sionit
Sionit K
Sionite
Sionon
Siosan
Sorbex M
Sorbex R
Sorbex RP
Sorbex S
Sorbex X
Sorbicolan
Sorbilande
Sorbite
Sorbitol F
Sorbitol FP
Sorbitol solutions
Sorbitol syrup C
Sorbo
Sorbol
Sorbostyl
Sorvilande

> <PUBCHEM_GENERIC_REGISTRY_NAME>
15060-73-8
36134-87-9
3959-53-3
50-70-4
63800-20-4
75398-79-7
8013-15-8
8014-89-9
8036-93-9
8042-39-5
8045-74-7
8046-05-7
98201-93-5

> <PUBCHEM_XREF_EXT_ID>
000050704

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000050704

> <PUBCHEM_CID_ASSOCIATIONS>
5780  1

> <PUBCHEM_BONDANNOTATIONS>
2  8  6
3  9  6
4  10  6
5  11  5

$$$$