12097
  DSViewer          3D                             0

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0458   -0.8529    0.0001 O   0  0  0  0  0  0  0  0  0  1
    7.4329    0.3522   -0.0005 O   0  0  0  0  0  0  0  0  0  2
    2.9443   -0.0532    0.0003 C   0  0  0  0  0  0  0  0  0  3
    3.2906    1.2318    0.0003 C   0  0  0  0  0  0  0  0  0  4
    5.1264   -0.0254   -0.0001 C   0  0  0  0  0  0  0  0  0  5
    4.7478    1.2503    0.0001 C   0  0  0  0  0  0  0  0  0  6
    1.5297   -0.5533    0.0005 C   0  0  0  0  0  0  0  0  0  7
    6.5159   -0.4764   -0.0004 C   0  0  0  0  0  0  0  0  0  8
    2.6222    2.0928    0.0005 H   0  0  0  0  0  0  0  0  0  9
    5.3942    2.1280    0.0000 H   0  0  0  0  0  0  0  0  0 10
    0.8442    0.2940    0.0007 H   0  0  0  0  0  0  0  0  0 11
    1.3581   -1.1590    0.8904 H   0  0  0  0  0  0  0  0  0 12
    1.3578   -1.1589   -0.8893 H   0  0  0  0  0  0  0  0  0 13
    6.7436   -1.5424   -0.0005 H   0  0  0  0  0  0  0  0  0 14
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  8  2  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyBIAABECIAKhSgAICCAAkIAAIiAFGCMgMJjKENR6CGSCkwBEIqYeIDgBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylfuran-2-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-furancarboxaldehyde

> <PUBCHEM_IUPAC_NAME>
5-methylfuran-2-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylfuran-2-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylfurfural

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OUDFNZMQXZILJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
110.037

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
110.111

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)C=O

> <PUBCHEM_CACTVS_TPSA>
30.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.037

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
