5281775
  -OEChem-10112121012D

 50 51  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
    7.7331    1.6550    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
    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
    6.0010    1.6550    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
    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    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
    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
    6.8671    0.1550    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
    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
    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
    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
    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
    6.6116    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0350    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
    6.3301   -0.1550    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
    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
    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
    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
   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
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 44  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  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 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiMgNJjKGMRqAcCMkwBELuYeIyLCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-4-en-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <PUBCHEM_IUPAC_NAME>
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hept-4-en-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-4-en-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+

> <PUBCHEM_IUPAC_INCHIKEY>
FWDXZNKYDTXGOT-GQCTYLIASA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
356.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
40

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  17  8
11  15  8
11  18  8
14  19  8
15  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8

$$$$
