62000
 OpenBabel05082101102D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62000

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
45.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCAAAAAAgIAAgQgAAAAAAAABAAAAEAAAAAABAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylsulfanylbutanal

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(methylthio)butanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methylsulfanylbutanal

>  <PUBCHEM_IUPAC_NAME>
4-methylsulfanylbutanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylsulfanylbutanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(methylthio)butyraldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RZBUXNXJKZHGLL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
118.045236

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCC=O

>  <PUBCHEM_CACTVS_TPSA>
42.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.045236

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
