527
 OpenBabel05082101102D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
17.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propanal

>  <PUBCHEM_IUPAC_CAS_NAME>
propanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propanal

>  <PUBCHEM_IUPAC_NAME>
propanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NBBJYMSMWIIQGU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
58.041865

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H6O

>  <PUBCHEM_MOLECULAR_WEIGHT>
58.08

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
58.041865

>  <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

$$$$
