94727
  -OEChem-06201301532D

 40 42  0     0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAgIAAIiAEGCMgMJjKENRqAMCAkwBEIqYeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-bis(4-methoxyphenyl)-1,4-benzoquinone

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-bis(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2,5-bis(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-bis(4-methoxyphenyl)-p-benzoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JZJYUHYPMJANNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
320.104859

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
320.33864

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.104859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  18  8
14  17  8
15  20  8
16  19  8
17  21  8
18  22  8
19  21  8
20  22  8
7  14  8
7  16  8
8  13  8
8  15  8

$$$$