5714141
  -OEChem-05092407432D

 52 54  0     0  0  0  0  0  0999 V2000
    4.8255    2.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    1.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316    3.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303    2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371    3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1127    1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3383    4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677   -0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    0.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    1.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    3.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    1.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904    4.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6015    4.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1775    0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7293    1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047    3.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7719    4.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5714141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAAABQAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAgIAAIiAEGiMgNJjKEMRqAMCIkwBEKqYeIwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylene]cyclopentanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-cyclopentanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,5<I>E</I>)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]cyclopentan-1-one

> <PUBCHEM_IUPAC_NAME>
(2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]cyclopentan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]cyclopentan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,5E)-2,5-diveratrylidenecyclopentanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O5/c1-25-19-9-5-15(13-21(19)27-3)11-17-7-8-18(23(17)24)12-16-6-10-20(26-2)22(14-16)28-4/h5-6,9-14H,7-8H2,1-4H3/b17-11+,18-12+

> <PUBCHEM_IUPAC_INCHIKEY>
NADUQCROZYTGPH-JYFOCSDGSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
380.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=C2CCC(=CC3=CC(=C(C=C3)OC)OC)C2=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/CC2)OC

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  15  8
13  17  8
14  16  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8

$$$$