20332432
 OpenBabel05082101102D

 40 40  0  0  1  0  0  0  0  0999 V2000
    5.5981    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20332432

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
302

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgQAAAAADgSEwACCAAAAAAiIAoBQAAAAAAAgABAACAEAAEgAABIgAAAAAAAAgAAIAQMIiMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(methylthio)-1-(2,6,6-trimethyl-1-cyclohexenyl)-1-butanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

>  <PUBCHEM_IUPAC_NAME>
3-methylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(methylthio)-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h11H,6-9H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NCSINGBYRFXOMK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
240.154787

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
240.41

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C(=O)CC(C)SC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)C(=O)CC(C)SC

>  <PUBCHEM_CACTVS_TPSA>
42.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.154787

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
14  15  3

$$$$
