70578832
  -OEChem-04242403122D

 57 58  0     0  0  0  0  0  0999 V2000
    6.8671    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    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    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 C   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
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    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
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    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    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    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
    7.7331    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.2500    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
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 57  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  3  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  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>
70578832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
GELNQKWFSIJJGN-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(=O)C=CC2=CC=CC=C2OCC=C(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCOC1=CC(=C(C=C1)C(=O)C=CC2=CC=CC=C2OCC=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>
10  14  8
12  17  1
15  20  8
18  21  8
20  21  8
5  15  8
5  7  8
6  10  8
6  9  8
7  18  8
8  11  8
8  14  8
9  11  8

$$$$