12366272
  -OEChem-04292400262D

 27 28  0     0  0  0  0  0  0999 V2000
    6.5736   -0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0768   -1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -0.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5800   -0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2678   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5768    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -1.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6078   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -1.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -1.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    0.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    1.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412    0.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    1.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658   -1.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12366272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAGgAAAAAACASgkAIwBIAABECIAKhSgAICCAAkIAAIiAFGCMgNJjKENR6CGSCkwBEKqYeIbgxgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(5-formyl-2-furyl)methoxymethyl]furan-2-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(5-formyl-2-furanyl)methoxymethyl]-2-furancarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(5-formylfuran-2-yl)methoxymethyl]furan-2-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
5-[(5-formylfuran-2-yl)methoxymethyl]furan-2-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(5-methanoylfuran-2-yl)methoxymethyl]furan-2-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(5-formyl-2-furyl)methoxymethyl]furfural

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10O5/c13-5-9-1-3-11(16-9)7-15-8-12-4-2-10(6-14)17-12/h1-6H,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
TZTWOBUHCLWLNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
234.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
234.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(OC(=C1)C=O)COCC2=CC=C(O2)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(OC(=C1)C=O)COCC2=CC=C(O2)C=O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  14  8
11  15  8
12  14  8
13  15  8
2  12  8
2  8  8
3  13  8
3  9  8
8  10  8
9  11  8

$$$$
