5464207
  -OEChem-05102415522D

 35 35  0     0  0  0  0  0  0999 V2000
    7.1485   -0.7284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   -0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6370    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8573    0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117   -0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913   -0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1054   -0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866    0.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    0.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -1.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -1.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQACAAACASgwAICCAAABgiIAIBQAAAACAAgIBAAAAEAAEgQAAAgAAAAAAAAgAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,5E)-2,5-bis[hydroxy(propoxy)methylene]tetrahydrothiophene-3,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,5E)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,5<I>E</I>)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-dione

> <PUBCHEM_IUPAC_NAME>
(2E,5E)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,5E)-2,5-bis[oxidanyl(propoxy)methylidene]thiolane-3,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,5E)-2,5-bis[hydroxy(propoxy)methylene]tetrahydrothiophene-3,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h15-16H,3-6H2,1-2H3/b11-9+,12-10+

> <PUBCHEM_IUPAC_INCHIKEY>
CXXZEBSLCSDIFJ-WGDLNXRISA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
288.06675940

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC(=C1C(=O)C(=O)C(=C(O)OCCC)S1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCO/C(=C\1/S/C(=C(/OCCC)\O)/C(=O)C1=O)/O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.06675940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$