10429233
  -OEChem-09131905222D

 49 50  0     0  0  0  0  0  0999 V2000
    8.9282    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  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 35  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  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
M  END
> <PUBCHEM_COMPOUND_CID>
10429233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiMgNJjKOMRqAcCMkwBELuYeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-1-ene-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

> <PUBCHEM_IUPAC_NAME>
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hept-1-ene-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-1-ene-3,5-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+

> <PUBCHEM_IUPAC_INCHIKEY>
MUYJSOCNDLUHPJ-XVNBXDOJSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
370.141638

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.141638

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
19  21  8
19  22  8
21  23  8
22  25  8
23  24  8
24  25  8
9  12  8
9  13  8

$$$$