70577819
  -OEChem-05052407472D

 56 58  0     0  0  0  0  0  0999 V2000
    8.9942    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9952    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    1.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7137   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    0.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    2.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    2.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7464   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5933   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3664   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0143   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7874   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6343   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 43  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70577819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaENRqCeWCl4BUIqYfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]-3-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26O5/c1-16(2)11-13-28-19-7-5-18(6-8-19)25-24(27)23(26)21-10-9-20(15-22(21)30-25)29-14-12-17(3)4/h5-12,15,27H,13-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NVMPIVJDITVDOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
406.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)OCC=C(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)OCC=C(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
1  7  8
1  8  8
10  11  8
12  14  8
13  15  8
14  15  8
16  19  8
17  20  8
18  19  8
18  20  8
6  11  8
6  13  8
6  7  8
7  12  8
8  10  8
9  16  8
9  17  8

$$$$