500379
  -OEChem-04232403512D

 62 68  0     1  0  0  0  0  0999 V2000
   10.2636    0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -0.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   -2.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    2.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    3.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671   -3.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -2.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3226   -2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -0.2564    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8584   -0.3595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6605    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006    2.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    2.2362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9945    1.1946    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7245   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -2.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7246   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -3.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523   -2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905   -2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4565   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4565   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -0.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    3.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    1.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0635    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876   -2.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905    0.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183   -0.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    3.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    4.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905   -2.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9935   -0.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -0.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -4.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8602    0.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -3.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8595   -2.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 50  1  0  0  0  0
  6 25  1  0  0  0  0
  6 52  1  0  0  0  0
  7 27  1  0  0  0  0
  7 57  1  0  0  0  0
  8 32  1  0  0  0  0
  8 60  1  0  0  0  0
  9 37  1  0  0  0  0
  9 61  1  0  0  0  0
 10 40  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 30  2  0  0  0  0
 24 25  2  0  0  0  0
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 26 35  2  0  0  0  0
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 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 28 47  1  0  0  0  0
 29 34  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  2  0  0  0  0
 31 51  1  0  0  0  0
 33 37  2  0  0  0  0
 33 53  1  0  0  0  0
 34 37  1  0  0  0  0
 34 54  1  0  0  0  0
 35 38  1  0  0  0  0
 35 55  1  0  0  0  0
 36 39  2  0  0  0  0
 36 56  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>
500379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
947

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASJAAAA0YMGCAAAAAEiRVAAAGgAACAAADFSgmAIwBoAABgCIAqBSAAICCAAkIAAIiAFGCMgNNzaGNR6CeWCl4BULuQfK7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4',5,6'-tetrahydroxy-2,8-bis(4-hydroxyphenyl)spiro[2,3,4,8-tetrahydrofuro[2,3-h]chromene-9,2'-benzofuran]-3'-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,4',5,6'-tetrahydroxy-2,8-bis(4-hydroxyphenyl)-3'-spiro[2,3,4,8-tetrahydrofuro[2,3-h][1]benzopyran-9,2'-benzofuran]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3&apos;,4,5&apos;,6-tetrahydroxy-2&apos;,8&apos;-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9&apos;-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one

> <PUBCHEM_IUPAC_NAME>
3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2',8'-bis(4-hydroxyphenyl)-3',4,5',6-tetrakis(oxidanyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4',5,6'-tetrahydroxy-2,8-bis(4-hydroxyphenyl)spiro[2,3,4,8-tetrahydrofuro[2,3-h]chromene-9,2'-coumaran]-3'-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)30(29(38-23)14-3-7-16(32)8-4-14)28(37)24-20(35)9-17(33)10-22(24)40-30/h1-10,12,21,26,29,31-36H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
BYBKYSAHKVMKNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
542.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C30H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
542.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C(=CC3=C2C4(C(O3)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6O4)O)O)O)C7=CC=C(C=C7)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(OC2=C1C(=CC3=C2C4(C(O3)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6O4)O)O)O)C7=CC=C(C=C7)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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  13  3
12  21  3
13  14  8
13  15  8
14  17  8
15  24  8
17  25  8
20  26  3
21  28  8
21  29  8
22  23  8
22  27  8
23  30  8
24  25  8
26  35  8
26  36  8
27  31  8
28  33  8
29  34  8
30  32  8
31  32  8
33  37  8
34  37  8
35  38  8
36  39  8
38  40  8
39  40  8
19  5  3

$$$$
