5286934
  -OEChem-04262407132D

 40 39  0     0  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5286934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAqAACBCAHBAAAAAABAIAAAAAAAIAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1Z,3Z)-1,4-bis(butylsulfonyl)buta-1,3-diene

> <PUBCHEM_IUPAC_CAS_NAME>
(1Z,3Z)-1,4-bis(butylsulfonyl)buta-1,3-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>Z</I>,3<I>Z</I>)-1,4-bis(butylsulfonyl)buta-1,3-diene

> <PUBCHEM_IUPAC_NAME>
(1Z,3Z)-1,4-bis(butylsulfonyl)buta-1,3-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1Z,3Z)-1,4-bis(butylsulfonyl)buta-1,3-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1Z,3Z)-1,4-bis(butylsulfonyl)buta-1,3-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7-,12-8-

> <PUBCHEM_IUPAC_INCHIKEY>
AWAPBXGSDGWNHK-OXAWKVHCSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
294.09595153

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCS(=O)(=O)C=CC=CS(=O)(=O)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.09595153

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$