4871
  -OEChem-04262402482D

 55 58  0     0  0  0  0  0  0999 V2000
    9.9085    1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -1.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -0.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145    2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164    2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4199    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646   -1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5966   -1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0121    3.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    2.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556    2.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    3.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8842    3.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    2.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4751   -0.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766   -0.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276   -2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    1.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694   -2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -2.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106   -3.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306   -3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506   -3.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9066   -2.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335   -1.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2866   -1.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -2.8604    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 15  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 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  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
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  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>
4871

> <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>
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-pyrano[2,3-h][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,4-bis(oxidanyl)phenyl]-8,8-dimethyl-6-(3-methylbut-2-enyl)-5-oxidanyl-pyrano[2,3-h]chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
GHCZYXUOYFOXIP-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(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  13  8
13  15  8
13  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

$$$$