15664151
  -OEChem-01022601572D

 57 59  0     0  0  0  0  0  0999 V2000
    8.0901   -1.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321   -1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    1.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8603    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8564    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0635   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5319   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    1.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181    2.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3219    0.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   -1.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -0.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4501    2.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3684   -0.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5921    0.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7443    0.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761   -1.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1985   -1.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8161   -1.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 42  1  0  0  0  0
  3 16  1  0  0  0  0
  3 43  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5 13  2  0  0  0  0
  6 22  1  0  0  0  0
  6 51  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 20  2  0  0  0  0
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  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
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 15 24  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 34  1  0  0  0  0
 19 25  1  0  0  0  0
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 26 28  1  0  0  0  0
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 27 30  1  0  0  0  0
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 28 47  1  0  0  0  0
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 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
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 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15664151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeK7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
KKFAKKIIFUFASS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
422.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_SMILES>
CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.17293854

> <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>
1  11  8
1  20  8
10  16  8
10  21  8
11  18  8
14  16  8
14  22  8
17  18  8
21  23  8
22  23  8
7  11  8
7  12  8
7  13  8
8  13  8
8  20  8
9  12  8
9  17  8

$$$$
