65425
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   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
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  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 10  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
  8 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
65425

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
83.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACEwAKCCAAABAgIAACQCAAAAAAAABAAAAEAAAAAABAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-methylsulfanylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(methylthio)butanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-methylsulfanylbutanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 4-methylsulfanylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-methylsulfanylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(methylthio)butyric acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HQDLZISNHUMXEA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
148.055801

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CCCSC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CCCSC

>  <PUBCHEM_CACTVS_TPSA>
51.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.055801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
