4682590
 OpenBabel05082101102D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4682590

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
108

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADASAwACCAAAAAAgIAIAQAAAAAAAAABAAAAEAAAAAABIgAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-4-(methylthio)-2-pentanone

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-4-(methylthio)pentan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DHANVOSHQILVNQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
146.076536

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
42.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.076536

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
