12097
 OpenBabel05082101102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -0.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  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_MARKUP>
5-methylfuran-2-carbaldehyde

>  <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>
110.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
110.11

>  <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>
110.036779

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
