59119032
  -OEChem-05122400572D

 27 28  0     0  0  0  0  0  0999 V2000
    3.4030    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4650    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4650    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  ISO  3  25   2  26   2  27   2
M  END
> <PUBCHEM_COMPOUND_CID>
59119032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJjKCFRKAcQEkwBEJmYeKzPDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-deuteriooxyphenyl)-(3,4-dideuteriooxyphenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-deuteriooxyphenyl)-(3,4-dideuteriooxyphenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-deuteriooxyphenyl)-(3,4-dideuteriooxyphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(4-deuteriooxyphenyl)-(3,4-dideuteriooxyphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-deuteriooxyphenyl)-(3,4-dideuteriooxyphenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-deuteriooxyphenyl)-(3,4-dideuteriooxyphenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10O4/c14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(16)7-9/h1-7,14-16H/i/hD3

> <PUBCHEM_IUPAC_INCHIKEY>
UFUDAGZTGYQJOT-ZRLBSURWSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
233.07673903

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
233.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)C2=CC(=C(C=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]OC1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)O[2H])O[2H]

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.07673903

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
12  14  8
13  14  8
15  17  8
16  17  8
5  8  8
5  9  8
6  10  8
6  11  8
8  12  8
9  13  8

$$$$