536987
 OpenBabel05082101102D

 39 38  0  0  1  0  0  0  0  0999 V2000
    9.7942   -0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   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    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    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
   12.3923    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536987

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAQIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-sulfanylhexyl hexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid 3-mercaptohexyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-sulfanylhexyl hexanoate

>  <PUBCHEM_IUPAC_NAME>
3-sulfanylhexyl hexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-sulfanylhexyl hexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid 3-mercaptohexyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KVXKOWZLYWBURN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
232.149701

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OCCC(CCC)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)OCCC(CCC)S

>  <PUBCHEM_CACTVS_TPSA>
27.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.149701

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
