54457283
  -OEChem-04262422322D

 31 32  0     0  0  0  0  0  0999 V2000
    4.2690    3.9050    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
    5.1350   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 O   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
    6.8671   -1.5950    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    0.9050    0.0000 C   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
    6.8671   -0.5950    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
    6.0010   -0.0950    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
    3.4030    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    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
    6.0010   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5950    0.0000 C   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    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.7850    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
    8.2700   -3.4050    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
    4.8059    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
    5.1350   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  3  0  0  0
  8 21  1  0  0  0  0
  9 16  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54457283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJjKCFRKAcQEkwBEJmYeKyLCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,4-bis(oxidanyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O4/c16-12-3-1-2-11(9-12)13(17)6-4-10-5-7-14(18)15(19)8-10/h1-9,16,18-19H

> <PUBCHEM_IUPAC_INCHIKEY>
WZCFLOPLJCNJKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
256.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
256.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
13  17  8
14  16  8
15  18  8
17  19  8
18  19  8
5  7  8
5  9  8
6  13  8
6  15  8
7  11  8
8  12  1
9  16  8

$$$$