8742
  -OEChem-04211613322D

 22 22  0     1  0  0  0  0  0999 V2000
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 19  1  0  0  0  0
  7  2  1  1  0  0  0
  2 20  1  0  0  0  0
  8  3  1  6  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADBSggAIACAAAAgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAAQAAUAAFwAAJEYPK7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JXOHGGNKMLTUBP-HSUXUTPPSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
174.052823

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
174.1513

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.052823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  6
7  2  5
8  3  6

$$$$
