20499
 OpenBabel05082101102D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.7281   -0.1545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -2.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960   -0.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0947   -1.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5605   -2.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20499

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAGgQAAAAACASk0AKwBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2

>  <PUBCHEM_IUPAC_INCHIKEY>
CBJPZHSWLMJQRI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
226.012222

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)CSSCC2=CC=CO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)CSSCC2=CC=CO2

>  <PUBCHEM_CACTVS_TPSA>
76.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.012222

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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
11  13  8
12  14  8
3  13  8
3  5  8
4  14  8
4  6  8
5  9  8
6  10  8
9  11  8

$$$$
