10063465
  -OEChem-09122102162D

 36 37  0     0  0  0  0  0  0999 V2000
    2.8660   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -0.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -1.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10063465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJzaCFBKAcUAl4BUImYfK7PTOoQADCAAYAABCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(2-acetyl-3,6-dihydroxy-phenyl)-2,4-dihydroxy-phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[2-ethanoyl-3,6-bis(oxidanyl)phenyl]-2,4-bis(oxidanyl)phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(2-acetyl-3,6-dihydroxy-phenyl)-2,4-dihydroxy-phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O6/c1-7(17)9-3-4-12(21)15(16(9)22)14-11(20)6-5-10(19)13(14)8(2)18/h3-6,19-22H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DYQDHRLBSZIKEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
302.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
302.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C(=C(C=C1)O)C2=C(C=CC(=C2C(=O)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C(=C(C=C1)O)C2=C(C=CC(=C2C(=O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.07903816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
11  17  8
12  15  8
13  16  8
14  18  8
15  16  8
17  18  8
7  11  8
7  9  8
8  10  8
8  12  8
9  14  8

$$$$
