11263567
 OpenBabel05082101102D

 23 22  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  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  8  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  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>
11263567

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADASAwAACAAAAAAQIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14OS/c1-4-7(3,9)5-6(2)8/h9H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YMQSGAOXQWNUPQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
146.076536

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
18.1

>  <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>
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>
3  1  3

$$$$
