11000304
  -OEChem-04262421312D

 30 32  0     0  0  0  0  0  0999 V2000
    5.4920   -1.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3837    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0463    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.7202    1.5683    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -0.8562    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.3837    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.0408    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    1.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  ISO  6  22   2  23   2  24   2  25   2  26   2  27   2
M  END
> <PUBCHEM_COMPOUND_CID>
11000304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxy-phenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,8-dideuterio-5,7-bis(oxidanyl)-3-(2,3,5,6-tetradeuterio-4-oxidanyl-phenyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxy-phenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/i1D,2D,3D,4D,5D,6D

> <PUBCHEM_IUPAC_INCHIKEY>
TZBJGXHYKVUXJN-MZWXYZOWSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
276.09048389

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
276.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C(C(=C(C(=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[2H])O)[2H])[2H])[2H])O)[2H]

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.09048389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  8  8
10  16  8
10  17  8
11  14  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
6  11  8
6  8  8
6  9  8
7  12  8
7  9  8
8  13  8

$$$$