495329
  -OEChem-05191302512D

 42 44  0     1  0  0  0  0  0999 V2000
    4.5981    1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950    2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.1692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4724   -0.1650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4724   -1.1733    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172    1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229    2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614    2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -1.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   -0.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.8308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.8308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -2.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6155   -2.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173   -1.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062   -0.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    1.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    2.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022    1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8606    2.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4207    3.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
495329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAABgAAAAAAAwQAAAAAAQAAABAAAAGgAAAAAADwSAmAIyBoAABACIAqBSAAICCAAgIAAIiAFGCMgMJjKEMR6AMCAkwBEIqYeJzPCPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethyl-bicyclo[4.2.0]oct-3-ene-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione

> <PUBCHEM_IUPAC_NAME>
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethyl-bicyclo[4.2.0]oct-3-ene-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethyl-bicyclo[4.2.0]oct-3-ene-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O4/c1-10-15(11-5-7-12(21-3)8-6-11)18(2)14(19)9-13(22-4)17(20)16(10)18/h5-10,15-16H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJLYVQNVJQRDST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
300.136159

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
300.349

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2(C1C(=O)C(=CC2=O)OC)C)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C2(C1C(=O)C(=CC2=O)OC)C)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.136159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  9  3
6  23  3
7  24  3
8  25  3

$$$$