22213645
 OpenBabel05082101102D

 24 23  0  0  1  0  0  0  0  0999 V2000
    7.1962    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   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
    6.3301    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    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
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22213645

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAgIAACQCAAAAAAAABAAAAEAAAAAABAgAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-methylsulfanylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(methylthio)butanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-methylsulfanylbutanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl 3-methylsulfanylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-methylsulfanylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(methylthio)butyric acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OBOGJNGOEGQVPL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
162.071451

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CC(C)SC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC(C)SC

>  <PUBCHEM_CACTVS_TPSA>
51.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.071451

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  6  3

$$$$
