106217
 OpenBabel05082101102D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.6270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 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
M  END
>  <PUBCHEM_COMPOUND_CID>
106217

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
80.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADACgwAKCAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-(methyldisulfanyl)propanal

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-(methyldisulfanyl)propanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-(methyldisulfanyl)propanal

>  <PUBCHEM_IUPAC_NAME>
2-methyl-2-(methyldisulfanyl)propanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-(methyldisulfanyl)propanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-2-(methyldisulfanyl)propionaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VLBWEJJOETYCSE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
150.017307

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10OS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C=O)SSC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C=O)SSC

>  <PUBCHEM_CACTVS_TPSA>
67.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.017307

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
