94715
  -OEChem-02210611092D

 23 23  0     1  0  0  0  0  0999 V2000
    4.2690   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  6  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  1  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 17  1  0  0  0  0
  6 10  1  1  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
94715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAGgAAAAAIAACwFAgACAADgAAGAACQAAAIAAACCAAAAABAAQAAEBEAAAQAABYFAEACAAcAIAxsygEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
-2.71

> <PUBCHEM_OPENEYE_MF>
C6H10O7

> <PUBCHEM_OPENEYE_MW>
194.139

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)O)C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
127.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
671842

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000528165

> <PUBCHEM_SUBSTANCE_SYNONYM>
528-16-5
D-Glucopyranuronic acid
EINECS 208-429-7

> <PUBCHEM_GENERIC_REGISTRY_NAME>
528-16-5

> <PUBCHEM_XREF_EXT_ID>
000528165

> <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=000528165

> <PUBCHEM_CID_ASSOCIATIONS>
94715  1

> <PUBCHEM_BONDANNOTATIONS>
1  9  6
2  11  5
3  13  3
5  7  6
6  10  5

$$$$