70578201
  -OEChem-05112410192D

 57 58  0     0  0  0  0  0  0999 V2000
    4.2690   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 57  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  3  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  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 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70578201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methylbut-2-enoxy)phenyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(3-methylbut-2-enoxy)-2-oxidanyl-phenyl]-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZMSFZYNATMIVRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
392.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  18  8
12  19  8
15  18  8
16  19  8
17  20  1
5  8  8
5  9  8
6  10  8
6  11  8
7  15  8
7  16  8
8  10  8
9  11  8

$$$$