9793841
 OpenBabel05082101102D

 25 24  0  0  1  0  0  0  0  0999 V2000
    4.0981    0.5976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9793841

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
75.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAADACgwAICAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-methyl-3-sulfanyl-hexan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-mercapto-3-methyl-1-hexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-methyl-3-sulfanylhexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
(3R)-3-methyl-3-sulfanylhexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-methyl-3-sulfanyl-hexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-mercapto-3-methyl-hexan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H16OS/c1-3-4-7(2,9)5-6-8/h8-9H,3-6H2,1-2H3/t7-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
PSALIMFZUGITJC-SSDOTTSWSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
148.092186

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H16OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)(CCO)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@](C)(CCO)S

>  <PUBCHEM_CACTVS_TPSA>
21.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.092186

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  7  6

$$$$
