3082748
  -OEChem-06192203042D

 36 37  0     0  0  0  0  0  0999 V2000
    2.8660   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517    2.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241    3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    0.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    3.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    3.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    2.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -1.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4638    3.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3082748

> <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>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJzaCFBKAcUAl4BUImYfK7vTuoQADCAAYAABCAAYQADAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
VWHLSTXEUJVCHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
302.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
302.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=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>
516

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  17  8
13  19  8
14  18  8
15  20  8
17  18  8
19  20  8
7  13  8
7  9  8
8  11  8
8  14  8
9  15  8

$$$$
