15231527
  -OEChem-04282423212D

 57 59  0     0  0  0  0  0  0999 V2000
    6.0682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    3.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4109    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7084   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
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  4 49  1  0  0  0  0
  5 19  1  0  0  0  0
  5 50  1  0  0  0  0
  6 24  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 11 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 15 22  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
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 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15231527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
KATQHJZHAFCFAQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.5

> <PUBCHEM_EXACT_MASS>
422.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)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  15  8
1  8  8
11  12  8
11  15  8
11  19  8
13  14  8
13  18  8
15  22  8
17  20  8
18  20  8
19  23  8
22  24  8
23  24  8
7  12  8
7  8  8
9  14  8
9  17  8

$$$$
