106862
 OpenBabel05082101102D

 34 35  0  0  1  0  0  0  0  0999 V2000
    5.3122   -0.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -1.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755   -0.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813   -0.4755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633   -0.4755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5723    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    0.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075    1.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675   -1.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707   -0.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -0.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -1.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6468    0.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692    1.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106862

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
370

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAABgAAAGgQAAAAADESk0AKyBIAABEiIAKhSgAICCAAkIBAIiAFGCMgMJjakNR6CGSCk4BEoqYeJzABOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-acetyl-2-(2-furylmethylsulfanyl)-2,5-dimethyl-tetrahydrofuran-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-acetyl-2-(2-furanylmethylthio)-2,5-dimethyl-3-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-acetyl-2-(furan-2-ylmethylsulfanyl)-2,5-dimethyloxolan-3-one

>  <PUBCHEM_IUPAC_NAME>
5-acetyl-2-(furan-2-ylmethylsulfanyl)-2,5-dimethyloxolan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethanoyl-2-(furan-2-ylmethylsulfanyl)-2,5-dimethyl-oxolan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-acetyl-2-(2-furfurylthio)-2,5-dimethyl-tetrahydrofuran-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O4S/c1-9(14)12(2)7-11(15)13(3,17-12)18-8-10-5-4-6-16-10/h4-6H,7-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GQCBHHWLIWZIIT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
268.07693

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CC(=O)C(O1)(C)SCC2=CC=CO2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CC(=O)C(O1)(C)SCC2=CC=CO2)C

>  <PUBCHEM_CACTVS_TPSA>
81.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.07693

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
15  16  8
16  17  8
17  18  8
5  15  8
5  18  8
6  10  3
7  12  3

$$$$
