43598
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497   -2.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -1.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   -1.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
43598

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
206

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBYAABEiIAKhSgAACCAAkKBAIiBsGCMgMJjKkNBqCGSCkwBEoqYeIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-methyl-3-furyl)sulfanyl]heptan-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-methyl-3-furanyl)thio]-4-heptanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-methylfuran-3-yl)sulfanylheptan-4-one

>  <PUBCHEM_IUPAC_NAME>
3-(2-methylfuran-3-yl)sulfanylheptan-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylfuran-3-yl)sulfanylheptan-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-methyl-3-furyl)thio]heptan-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GFRRQSASJZMMJC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
226.102751

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)C(CC)SC1=C(OC=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)C(CC)SC1=C(OC=C1)C

>  <PUBCHEM_CACTVS_TPSA>
55.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.102751

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
10  12  8
10  13  8
13  15  8
3  12  8
3  15  8
4  5  3

$$$$
