57370186
 OpenBabel05082101102D

 27 26  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57370186

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACgwAICAAAABACEACBCAAAAAAAAAAAIAAAAAAAABAIAIQACAAAEAAAAIAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O-allyl hexanethioate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanethioic acid O-prop-2-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>O</I>-prop-2-enyl hexanethioate

>  <PUBCHEM_IUPAC_NAME>
O-prop-2-enyl hexanethioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-prop-2-enyl hexanethioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanethioic acid O-allyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16OS/c1-3-5-6-7-9(11)10-8-4-2/h4H,2-3,5-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AAZYSSVFOKJVHU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
172.092186

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=S)OCC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=S)OCC=C

>  <PUBCHEM_CACTVS_TPSA>
41.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.092186

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
