15818599
  -OEChem-04282423402D

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   10.3914    2.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2748   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0101    0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089    1.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15818599

> <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>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGiMgNJzaGNRqAcWEl4BUJuYeI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(3-methylbut-2-enyl)-3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
DPLWUTYEBRKBLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
422.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)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  18  8
1  7  8
10  12  8
10  18  8
11  17  8
11  21  8
14  17  8
14  22  8
15  19  8
16  19  8
21  23  8
22  23  8
7  8  8
7  9  8
8  12  8
8  15  8
9  16  8

$$$$
