88290
 OpenBabel05082101102D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  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
  4  7  1  0  0  0  0
  4  9  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 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88290

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
96.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADASAwAACAAAAAAQIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QRNZMFDCKKEPSX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
132.060886

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.23

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC(C)(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>
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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
