11567703
  -OEChem-05082408272D

 54 55  0     0  0  0  0  0  0999 V2000
    0.5369    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 14  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11567703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAADAAADgSAmAAyDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYfIyPCPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzoyl benzenecarboperoxoate;2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
benzenecarboperoxoic acid benzoyl ester;2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzoyl benzenecarboperoxoate;2-<I>tert</I>-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
benzoyl benzenecarboperoxoate;2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butylbenzene-1,4-diol;phenylcarbonyl benzenecarboperoxoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzenecarboperoxoic acid benzoyl ester;2-tert-butylhydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10O4.C10H14O2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-10(2,3)8-6-7(11)4-5-9(8)12/h1-10H;4-6,11-12H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HTBAVOKSXDKUEF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
408.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  14  8
14  16  8
15  16  8
17  19  8
17  21  8
18  20  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  27  8
26  28  8
8  12  8
8  13  8

$$$$