177
  -OEChem-11232504132D

  7  6  0     0  0  0  0  0  0999 V2000
    3.7321    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    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
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    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
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetaldehyde

> <PUBCHEM_IUPAC_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4O/c1-2-3/h2H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKHGUXGNUITLKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
44.026214747

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4O

> <PUBCHEM_MOLECULAR_WEIGHT>
44.05

> <PUBCHEM_SMILES>
CC=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
44.026214747

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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

$$$$
