14849116
  -OEChem-12132109212D

 57 61  0     1  0  0  0  0  0999 V2000
    8.4571   -1.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -0.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -4.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    4.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684   -4.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -0.3230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4684   -1.2308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8003    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8441    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0848   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.8441    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6663    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684   -2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    3.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    0.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -2.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103   -0.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -2.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    0.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    3.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    4.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -4.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0884   -4.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -4.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
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  3 46  1  0  0  0  0
  4 19  1  0  0  0  0
  4 47  1  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  6 23  2  0  0  0  0
  7 28  1  0  0  0  0
  7 35  1  0  0  0  0
  8 30  1  0  0  0  0
  8 52  1  0  0  0  0
  9 32  1  0  0  0  0
  9 53  1  0  0  0  0
 10 33  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 25  2  0  0  0  0
 18 27  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
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 27 29  2  0  0  0  0
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 29 48  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 33 34  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
14849116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YMEAAAAAAEiRUAAAGgAACAAADRSgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNNzaGNRqCeWOl4BULuQfI7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-4-yl]chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methylol-coumaran-4-yl]chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22O10/c1-33-17-6-10(2-4-14(17)28)23-13(9-26)19-12(3-5-15(29)25(19)35-23)24-22(32)21(31)20-16(30)7-11(27)8-18(20)34-24/h2-8,13,22-24,26-30,32H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QYCJAWYDGRZSTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
482.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
482.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
11  17  3
12  18  3
13  14  8
13  15  8
16  14  3
14  20  8
15  21  8
18  25  8
18  27  8
20  22  8
21  22  8
24  26  8
24  31  8
25  28  8
26  30  8
27  29  8
28  32  8
29  32  8
30  34  8
31  33  8
33  34  8
19  4  3

$$$$
