62131
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.7770   -0.4755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -2.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424   -1.6338    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62131

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
77.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(methyldisulfanyl)methyl]furan

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(methyldisulfanyl)methyl]furan

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(methyldisulfanyl)methyl]furan

>  <PUBCHEM_IUPAC_NAME>
2-[(methyldisulfanyl)methyl]furan

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(methyldisulfanyl)methyl]furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(methyldisulfanyl)methyl]furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CLSLQQCDHOZMDT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
160.001657

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8OS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSSCC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSSCC1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
63.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.001657

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3  4  8
3  8  8
4  6  8
6  7  8
7  8  8

$$$$
