53425775
 OpenBabel05082101102D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  2  6  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  8  1  0  0  0  0
  4  9  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  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
  8 21  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
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53425775

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADQCgwAICCAAABAQIAACQCAAAAAAAAAAAAAEAAAAAABAAAAACAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-methyl-3-sulfanyl-butyl) 3-methylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid (3-mercapto-3-methylbutyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3-methyl-3-sulfanylbutyl) 3-methylbutanoate

>  <PUBCHEM_IUPAC_NAME>
(3-methyl-3-sulfanylbutyl) 3-methylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methyl-3-sulfanyl-butyl) 3-methylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid (3-mercapto-3-methyl-butyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2S/c1-8(2)7-9(11)12-6-5-10(3,4)13/h8,13H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OECQIVOKDHNGNJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
204.118401

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)OCCC(C)(C)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)OCCC(C)(C)S

>  <PUBCHEM_CACTVS_TPSA>
27.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.118401

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
