639665
  -OEChem-05102408022D

 48 49  0     0  0  0  0  0  0999 V2000
    7.1962   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 38  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  2  0  0  0  0
  5 26  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
639665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-hydroxyphenyl)-1-[6-methoxy-3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

> <PUBCHEM_IUPAC_INCHIKEY>
ORXQGKIUCDPEAJ-YRNVUSSQSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
354.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.14672380

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  10  8
6  8  8
8  9  8
9  11  8

$$$$