33037
  -OEChem-02210611512D

 24 23  0     1  0  0  0  0  0999 V2000
    3.4030   -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
    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  2  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   -0.2500    0.0000 C   0  0  1  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    0.2500    0.0000 C   0  0  2  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
    6.8671   -0.2500    0.0000 C   0  0  2  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
    7.7331    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
    2.0000   -0.0600    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
    3.7321    1.5600    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
    4.5981   -1.5600    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
    6.5380    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
    6.3301   -0.5600    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  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  6  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 10  1  1  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
33037

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA8YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAACAACQAAAIAAACCAAAAABAAQAAEAEAAAAAABYFAEAAAAEAIARsygEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyadipic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1/f/h11,13H

> <PUBCHEM_CACTVS_XLOGP>
-3.102

> <PUBCHEM_OPENEYE_MF>
C6H10O8

> <PUBCHEM_OPENEYE_MW>
210.139

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
155.52

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
668181

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000087730

> <PUBCHEM_SUBSTANCE_SYNONYM>
87-73-0
D-Glucaric acid
EINECS 201-768-1
Saccharic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
87-73-0

> <PUBCHEM_XREF_EXT_ID>
000087730

> <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=000087730

> <PUBCHEM_CID_ASSOCIATIONS>
33037  1

> <PUBCHEM_BONDANNOTATIONS>
11  10  5
4  5  6
6  7  6
8  9  6

$$$$