51576
  -OEChem-05092419092D

 26 27  0     1  0  0  0  0  0999 V2000
    2.6420    0.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -1.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -1.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAyCIAABgCIAqDSCAICCAAgIAAIiAFACMgJJjKANRyCMAAkwAELuYeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-4-oxo-5-phenyl-furan-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-4-oxo-5-phenyl-2-furancarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-5-methyl-5-phenyl-2-furoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
DFDGRKNOFOJBAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
218.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
218.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
5  8  3
6  11  8
6  12  8

$$$$