5358846
  -OEChem-09272320512D

 55 58  0     0  0  0  0  0  0999 V2000
    3.9061   -0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260   -0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    2.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7961    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7884    2.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    1.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    2.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -2.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -1.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -0.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -1.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -1.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678   -0.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    2.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665    0.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542    2.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -4.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -4.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760   -3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0540    3.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7985    0.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7860    3.5771    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 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 44  1  0  0  0  0
  4 19  2  0  0  0  0
  5 29  1  0  0  0  0
  5 54  1  0  0  0  0
  6 31  1  0  0  0  0
  6 55  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5358846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAGgAACAAADESgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuYeI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-pyrano[3,2-g][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_NAME>
7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[3,4-bis(oxidanyl)phenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-5-oxidanyl-pyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
PSEBCAMYGWGJMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
420.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
50

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  12  8
12  14  8
12  19  8
19  20  8
2  11  8
2  22  8
20  22  8
23  25  8
23  26  8
25  29  8
26  30  8
29  31  8
30  31  8
8  10  8
8  9  8
9  11  8

$$$$