226249
  -OEChem-05241304172D

 21 21  0     0  0  0  0  0  0999 V2000
    4.7770   -0.1410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6954   -2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -1.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
226249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBIAABEiIAKhSgAACCAAkIBAIiAEGCMgMJjKkNRqCGSCkwBEoqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-furylmethylsulfanyl)propan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-furanylmethylthio)-2-propanone

> <PUBCHEM_IUPAC_NAME>
1-(furan-2-ylmethylsulfanyl)propan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(furan-2-ylmethylsulfanyl)propan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-furfurylthio)acetone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O2S/c1-7(9)5-11-6-8-3-2-4-10-8/h2-4H,5-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WWWHLSMCOBIZNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
170.040151

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
170.2288

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CSCC1=CC=CO1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CSCC1=CC=CO1

> <PUBCHEM_CACTVS_TPSA>
55.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.040151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  5  8
5  7  8
7  9  8
9  10  8

$$$$