154729469
  -OEChem-04282423482D

 65 70  0     1  0  0  0  0  0999 V2000
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    5.6534    0.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9339   -1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    6.8865   -3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  1  6  0  0  0
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 16  4  1  1  0  0  0
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 13 17  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 26  2  0  0  0  0
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 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
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 29 35  2  0  0  0  0
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 33 35  1  0  0  0  0
 34 40  1  0  0  0  0
 36 39  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
154729469

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

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,6-trihydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-1-[(2R,3R)-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>S</I>)-3,5,7-trihydroxy-3,4-dihydro-2<I>H</I>-chromen-2-yl]-1-[(2<I>R</I>,3<I>R</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,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-[(2R,3R)-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,3S)-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-2-yl]-1-[(2R,3R)-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,3S)-3,5,7-trihydroxychroman-2-yl]-1-[(2R,3R)-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+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IPMYMEWFZKHGAX-XDPYCTQPSA-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
17  19  8
17  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  6
30  31  8
32  38  8
33  35  8
34  40  8
36  39  8
37  41  8
38  39  8
16  4  5
40  41  8

$$$$
