642117
 OpenBabel05082101102D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.1756   -0.0432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.9568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -3.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -2.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -2.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167   -3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    1.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -1.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -2.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -3.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -3.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -2.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
642117

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
213

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAGgQAAAAACASA0AAyBYAABECIAKBSAAAGCAAkIAAAiBsGCMgMJjKENRqCGSCkwBEIqYeIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2,5-dimethyl-3-furyl)disulfanyl]-2,5-dimethyl-furan

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(2,5-dimethyl-3-furanyl)disulfanyl]-2,5-dimethylfuran

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

>  <PUBCHEM_IUPAC_NAME>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethyl-furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2,5-dimethyl-3-furyl)disulfanyl]-2,5-dimethyl-furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JDWCALSZHJBMIQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
254.043522

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(O1)C)SSC2=C(OC(=C2)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(O1)C)SSC2=C(OC(=C2)C)C

>  <PUBCHEM_CACTVS_TPSA>
76.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.043522

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
10  12  8
3  7  8
3  9  8
4  10  8
4  8  8
5  11  8
5  7  8
6  12  8
6  8  8
9  11  8

$$$$
