57357963
 OpenBabel05082101102D

 32 31  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  3  0  0  0
  5 17  1  0  0  0  0
  6 10  2  3  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57357963

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAAAAQAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-vinylbut-2-enyldisulfanyl)hexa-1,4-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene

>  <PUBCHEM_IUPAC_NAME>
3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-vinylbut-2-enyldisulfanyl)hexa-1,4-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h5-12H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
TVGODXIWIVIPIJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
226.084993

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(C=C)SSC(C=C)C=CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC(C=C)SSC(C=C)C=CC

>  <PUBCHEM_CACTVS_TPSA>
50.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.084993

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  7  3
4  8  3
5  9  1
6  10  1

$$$$
