6438503
  -OEChem-04282422552D

 47 48  0     0  0  0  0  0  0999 V2000
    5.4641   -3.3100    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
    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   -2.3100    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
    3.7320   -3.3100    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
    6.3301   -0.8100    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
    5.4641    0.6900    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    1.1900    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
    6.3301   -3.8100    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
    4.2690   -3.6200    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
    6.8671   -0.5000    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
    6.8671    0.8800    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
    5.7932    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.2731    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  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  4 25  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  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 25  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+

> <PUBCHEM_IUPAC_INCHIKEY>
XDKYBPGIBVMHHB-KPKJPENVSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
338.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 6438503

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  12  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  7  8
5  8  8
7  9  8
8  11  8
9  12  8

$$$$
