2889
  -OEChem-01231513422D

 47 48  0     0  0  0  0  0  0999 V2000
    4.2690    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072   -4.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 22  2  0  0  0  0
 14 32  1  0  0  0  0
 15 23  2  0  0  0  0
 15 33  1  0  0  0  0
 16 25  2  3  0  0  0
 16 34  1  0  0  0  0
 17 24  2  3  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
 25 38  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiMgNJjKOMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_NAME>
1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O6/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/h3-12,24-25H,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VFLDPWHFBUODDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
368.125988

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
368.3799

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

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

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.125988

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
51

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  18  8
13  19  8
14  22  8
15  23  8
16  25  1
17  24  1
18  22  8
19  23  8
7  10  8
7  14  8
8  11  8
8  15  8

$$$$
