10057625
  -OEChem-09122102162D

 20 20  0     1  0  0  0  0  0999 V2000
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 17  1  0  0  0  0
  6  2  1  6  0  0  0
  2 18  1  0  0  0  0
  7  3  1  1  0  0  0
  3 19  1  0  0  0  0
  8  4  1  1  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10057625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
129

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgCAACBCAAAAAAAgAAAICAAAAAgBFAIAAQAAUAAFwAAJEAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,3<I>R</I>,4<I>S</I>)-cyclohex-5-ene-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_NAME>
(1R,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LRUBQXAKGXQBHA-JGWLITMVSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
146.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
146.14

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

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

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  5
6  2  6
7  3  5
8  4  5

$$$$
