10082188
  -OEChem-04282423592D

 28 28  0     0  0  0  0  0  0999 V2000
    2.5369   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10082188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAgIAAIiAAGiMgJJiKCERKAcAEkwBEJmQeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxy-hexa-3,5-dien-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxy-2-hexa-3,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>,5<I>E</I>)-6-(3,4-dihydroxyphenyl)-4-hydroxyhexa-3,5-dien-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxyhexa-3,5-dien-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z,5E)-6-[3,4-bis(oxidanyl)phenyl]-4-oxidanyl-hexa-3,5-dien-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxy-hexa-3,5-dien-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O4/c1-8(13)6-10(14)4-2-9-3-5-11(15)12(16)7-9/h2-7,14-16H,1H3/b4-2+,10-6-

> <PUBCHEM_IUPAC_INCHIKEY>
QDVIEIMMEUCFMW-QXYPORFMSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
220.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
220.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C=C(C=CC1=CC(=C(C=C1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)O)\O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
74

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  6  8
5  7  8
6  8  8
7  11  8
8  10  8

$$$$
