19802217
 OpenBabel05082101102D

 20 19  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19802217

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
88.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADQSEwACCAAAAAAQIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-3-sulfanyl-pentan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-mercapto-4-methyl-2-pentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-3-sulfanylpentan-2-one

>  <PUBCHEM_IUPAC_NAME>
4-methyl-3-sulfanylpentan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-3-sulfanyl-pentan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-mercapto-4-methyl-pentan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GVDXJPHOFKMDJV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
132.060886

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)C)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)C)S

>  <PUBCHEM_CACTVS_TPSA>
18.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.060886

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
4  1  3

$$$$
