77775
 OpenBabel05082101102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77775

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
20

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAAAACkwAKAAAAAAAQIAAgQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-sulfanylacetaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-mercaptoacetaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-sulfanylacetaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-sulfanylacetaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-sulfanylethanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercaptoacetaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4OS/c3-1-2-4/h1,4H,2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
FLJWVVUJGVNXMZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
75.998286

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H4OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
76.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C=O)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C=O)S

>  <PUBCHEM_CACTVS_TPSA>
18.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
75.998286

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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

$$$$
