439351
  -OEChem-04192400522D

 23 23  0     1  0  0  0  0  0999 V2000
    3.7690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 20  1  0  0  0  0
  9  2  1  6  0  0  0
  2 21  1  0  0  0  0
 11  3  1  1  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
249

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADFSggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHL7DTOAAAAAAAAAABCAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3R,4S)-1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3R,4S)-1,3,4-trihydroxy-5-oxo-1-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>R</I>,4<I>S</I>)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3R,4S)-1,3,4-tris(oxidanyl)-5-oxidanylidene-cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3R,4S)-1,3,4-trihydroxy-5-keto-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVMWZWGZRAXUBK-SYTVJDICSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
190.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
190.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(=O)CC1(C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.04773803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$