135911695
  -OEChem-04282423582D

 65 70  0     1  0  0  0  0  0999 V2000
    9.4109    0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    0.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -0.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507   -4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324   -3.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    1.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -3.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -4.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    3.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512    3.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6790    0.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6683   -1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8865   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3993    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4683   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4683   -2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116   -3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3914    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2994    2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7822    3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -0.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    0.7066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616   -1.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -0.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041   -1.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8706   -2.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1568    4.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    4.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
 14  3  1  1  0  0  0
  3 53  1  0  0  0  0
 17  4  1  6  0  0  0
  4 55  1  0  0  0  0
  5 30  1  0  0  0  0
  5 59  1  0  0  0  0
  6 31  1  0  0  0  0
  6 60  1  0  0  0  0
  7 32  1  0  0  0  0
  7 61  1  0  0  0  0
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  9 35  1  0  0  0  0
  9 63  1  0  0  0  0
 10 33  2  0  0  0  0
 11 39  1  0  0  0  0
 11 64  1  0  0  0  0
 12 41  1  0  0  0  0
 12 65  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 42  1  1  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  6  0  0  0
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 16 19  1  0  0  0  0
 16 28  2  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  2  0  0  0  0
 20 23  2  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  2  0  0  0  0
 23 50  1  0  0  0  0
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 24 34  2  0  0  0  0
 25 36  2  0  0  0  0
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 27 37  2  0  0  0  0
 28 31  1  0  0  0  0
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 29 35  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 32 38  1  0  0  0  0
 33 35  1  0  0  0  0
 34 40  1  0  0  0  0
 36 39  1  0  0  0  0
 36 54  1  0  0  0  0
 37 41  1  0  0  0  0
 37 56  1  0  0  0  0
 38 39  2  0  0  0  0
 38 57  1  0  0  0  0
 40 41  2  0  0  0  0
 40 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135911695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aMECBAAAAACRUAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAICCAAkIAAAiAFGiMgNNzaGNRqCeWGl4BULuYfK7PzOoAADCAAYQABAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,6-trihydroxy-8-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]-1-[(2R,3S)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,6-trihydroxy-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5-benzo[7]annulenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4,6-trihydroxy-8-[(2<I>R</I>,3<I>R</I>)-3,5,7-trihydroxy-3,4-dihydro-2<I>H</I>-chromen-2-yl]-1-[(2<I>R</I>,3<I>S</I>)-3,5,7-trihydroxy-3,4-dihydro-2<I>H</I>-chromen-2-yl]benzo[7]annulen-5-one

> <PUBCHEM_IUPAC_NAME>
3,4,6-trihydroxy-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,6-tris(oxidanyl)-8-[(2R,3R)-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-2-yl]-1-[(2R,3S)-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,6-trihydroxy-8-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]-1-[(2R,3S)-3,5,7-trihydroxychroman-2-yl]benzocyclohepten-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22+,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IPMYMEWFZKHGAX-WCQFOESSSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
564.12677620

> <PUBCHEM_MOLECULAR_FORMULA>
C29H24O12

> <PUBCHEM_MOLECULAR_WEIGHT>
564.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
218

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.12677620

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  42  5
15  20  6
16  19  8
16  28  8
19  23  8
19  26  8
20  23  8
20  29  8
22  25  8
22  32  8
24  27  8
24  34  8
25  36  8
26  30  8
26  33  8
27  37  8
28  31  8
29  35  8
14  3  5
30  31  8
32  38  8
33  35  8
34  40  8
36  39  8
37  41  8
38  39  8
17  4  6
40  41  8

$$$$
