54685921
  -OEChem-05102403312D

 28 29  0     0  0  0  0  0  0999 V2000
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54685921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAAGiMgJJiKCMRKCcAEkwBEJuQeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-pyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(<I>E</I>)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

> <PUBCHEM_IUPAC_NAME>
6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(E)-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-4-oxidanyl-pyran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-pyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+

> <PUBCHEM_IUPAC_INCHIKEY>
SGJNQVTUYXCBKH-HNQUOIGGSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
246.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
246.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  10  8
1  18  8
10  15  8
12  13  8
13  14  8
15  16  8
16  17  8
17  18  8
6  8  8
6  9  8
8  12  8
9  14  8

$$$$