10351
  -OEChem-11232503482D

 11 11  0     0  0  0  0  0  0999 V2000
    2.8090   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
70.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADACgmAIwBIAABECIAihSgAACCAAkIAAIiAEGCMgMJhQMJQoCGWCEYBEAIYADAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
furan-3-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-furancarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
furan-3-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
furan-3-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-3-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-3-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
AZVSIHIBYRHSLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
96.021129366

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
96.08

> <PUBCHEM_SMILES>
C1=COC=C1C=O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=COC=C1C=O

> <PUBCHEM_CACTVS_TPSA>
30.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
96.021129366

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  6  8
3  4  8
3  5  8
4  6  8

$$$$
