3025939
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    4.7770    0.1681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.1410    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9360   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3025939

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBIAABEiIAKhSgAACCAAkIBAIiAEGCMgMJjKkNRqCGSCkwBEoqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-furylmethylsulfanyl)pentan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2-furanylmethylthio)-2-pentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(furan-2-ylmethylsulfanyl)pentan-2-one

>  <PUBCHEM_IUPAC_NAME>
4-(furan-2-ylmethylsulfanyl)pentan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(furan-2-ylmethylsulfanyl)pentan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-furfurylthio)pentan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IUNKNKANRUMCNL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
198.071451

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)C)SCC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)C)SCC1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
55.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.071451

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
11  12  8
12  13  8
2  13  8
2  9  8
4  6  3
9  11  8

$$$$
