155905852
  -OEChem-10112121052D

 60 65  0     1  0  0  0  0  0999 V2000
    6.0682    2.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    5.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    5.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    2.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9965   -1.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9006   -2.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425   -5.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    3.2653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    4.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    4.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    3.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    3.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    4.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0404   -3.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2483   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464   -4.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0485   -4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    4.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    4.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    3.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    4.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -0.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    1.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    6.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7079   -4.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -0.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866   -4.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6783   -6.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  1  0  0  0  0
  4 53  1  0  0  0  0
  5 22  1  0  0  0  0
  5 54  1  0  0  0  0
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  6 56  1  0  0  0  0
  7 28  1  0  0  0  0
  7 57  1  0  0  0  0
  8 36  2  0  0  0  0
  9 37  1  0  0  0  0
  9 59  1  0  0  0  0
 10 39  1  0  0  0  0
 10 60  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  2  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 46  1  0  0  0  0
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 33 37  2  0  0  0  0
 34 38  2  0  0  0  0
 35 36  1  0  0  0  0
 35 52  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 55  1  0  0  0  0
 39 40  2  0  0  0  0
 40 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155905852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
999

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACRVAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[5-[(2S)-5,7-dihydroxy-4-oxo-chroman-2-yl]-2-hydroxy-phenyl]-4-hydroxy-phenyl]-5,7-dihydroxy-chromen-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[5-[(2<I>S</I>)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[5-[(2S)-5,7-dihydroxy-4-keto-chroman-2-yl]-2-hydroxy-phenyl]-4-hydroxy-phenyl]-5,7-dihydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H20O10/c31-15-7-21(35)29-23(37)11-25(39-27(29)9-15)13-1-3-19(33)17(5-13)18-6-14(2-4-20(18)34)26-12-24(38)30-22(36)8-16(32)10-28(30)40-26/h1-11,26,31-36H,12H2/t26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKNCMGHBUDEFFY-SANMLTNESA-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=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)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>
1

> <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>
11  13  5
13  17  8
13  19  8
15  16  8
15  22  8
16  24  8
17  18  8
18  21  8
19  23  8
20  25  8
20  27  8
21  23  8
22  29  8
24  28  8
25  26  8
26  31  8
27  32  8
28  29  8
3  30  8
3  34  8
30  35  8
31  32  8
33  34  8
33  36  8
33  37  8
34  38  8
35  36  8
37  40  8
38  39  8
39  40  8

$$$$
