20519098
 OpenBabel05082101102D

 29 28  0  0  1  0  0  0  0  0999 V2000
    6.3301    1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  3  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
    4.5981    0.0950    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
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    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
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  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
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20519098

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACASEwACCAAAAAAQIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-sulfanylnonan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-mercapto-5-nonanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-sulfanylnonan-5-one

>  <PUBCHEM_IUPAC_NAME>
4-sulfanylnonan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-sulfanylnonan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-mercaptononan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18OS/c1-3-5-7-8(10)9(11)6-4-2/h9,11H,3-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YSPDTYGUKRLWHO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
174.107836

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.31

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

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

>  <PUBCHEM_CACTVS_TPSA>
18.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.107836

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
