643007
  -OEChem-05072402582D

 57 58  0     0  0  0  0  0  0999 V2000
    3.7320    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 49  1  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  0  0  0  0
  3 19  2  0  0  0  0
  4 29  1  0  0  0  0
  4 57  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BUImYeI7OTOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-[3-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+

> <PUBCHEM_IUPAC_INCHIKEY>
LRSMBOSQWGHYCW-MDGZPELGSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
392.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  14  8
13  16  8
14  17  8
16  17  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
9  11  8
9  13  8

$$$$