124344
  -OEChem-10112120582D

 57 60  0     1  0  0  0  0  0999 V2000
    7.4260   -0.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    2.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244   -1.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7884   -1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    0.3242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272   -0.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    1.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    1.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -0.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -1.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665    0.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0540   -2.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663    0.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3220   -2.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3266   -1.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 47  1  0  0  0  0
  4 16  2  0  0  0  0
  5 24  1  0  0  0  0
  5 56  1  0  0  0  0
  6 29  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  6  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
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 22 43  1  0  0  0  0
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 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACRQAAAGgAACAAADFSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g][1]benzopyran-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_NAME>
(8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S)-8-[2,4-bis(oxidanyl)phenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-5-oxidanyl-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DFVFCZXJTRKRPI-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
422.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.17293854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
81

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  15  8
13  15  8
20  24  8
20  25  8
24  27  8
25  28  8
27  29  8
28  29  8
7  11  8
7  8  8
8  12  8
9  32  6

$$$$
