6430879
 OpenBabel05082101102D

 30 29  0  0  1  0  0  0  0  0999 V2000
    5.4641   -0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430879

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAQIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-sulfanylheptyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3-mercaptoheptyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-sulfanylheptyl acetate

>  <PUBCHEM_IUPAC_NAME>
3-sulfanylheptyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-sulfanylheptyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 3-mercaptoheptyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2S/c1-3-4-5-9(12)6-7-11-8(2)10/h9,12H,3-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JWESHEXXXWDVAQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
190.102751

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CCOC(=O)C)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CCOC(=O)C)S

>  <PUBCHEM_CACTVS_TPSA>
27.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.102751

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
