16066857
  -OEChem-10112121052D

 60 65  0     1  0  0  0  0  0999 V2000
    6.0010   -1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452   -5.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    5.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    0.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9643    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   -4.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511   -3.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    4.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105   -3.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892   -3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    3.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438   -2.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    3.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    0.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -5.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    2.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -0.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295    0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 51  1  0  0  0  0
  5 25  1  0  0  0  0
  5 52  1  0  0  0  0
  6 26  1  0  0  0  0
  6 53  1  0  0  0  0
  7 28  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  1  0  0  0  0
  8 57  1  0  0  0  0
  9 32  2  0  0  0  0
 10 40  1  0  0  0  0
 10 60  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 27  2  0  0  0  0
 19 21  1  0  0  0  0
 19 26  2  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 32  1  0  0  0  0
 25 31  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
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 29 48  1  0  0  0  0
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 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
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 34 50  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 54  1  0  0  0  0
 37 39  2  0  0  0  0
 37 55  1  0  0  0  0
 38 40  2  0  0  0  0
 38 58  1  0  0  0  0
 39 40  1  0  0  0  0
 39 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16066857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
991

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACRVAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[5-(5,7-dihydroxy-4-oxo-chroman-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
8-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-2,3-dihydrochromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[5-(5,7-dihydroxy-4-keto-chroman-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
JVBCTBWKMWXQQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
540.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C30H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
540.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.10564683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  3
13  16  8
13  20  8
14  16  8
14  22  8
17  18  8
17  25  8
18  27  8
19  21  8
19  26  8
2  21  8
2  33  8
20  23  8
21  24  8
22  23  8
24  28  8
24  32  8
25  31  8
26  29  8
27  30  8
28  29  8
30  31  8
32  34  8
33  34  8
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8

$$$$
