14381435
  -OEChem-05231309382D

 44 55  0     1  0  0  0  0  0999 V2000
    3.2500   -0.7402    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    2.9017    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    2.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0466    0.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -1.9158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1632    2.0922    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0590   -1.3280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1750    2.0922    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6770   -1.3280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4702    1.1529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5584   -2.8604    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7012    2.8984    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3680   -0.3769    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6728    0.5693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5643   -2.8596    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5668   -2.9830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3680   -0.3769    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8680    1.1529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2563   -1.9144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.1529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3805    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -3.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    3.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    0.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -3.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -3.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    0.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -2.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904    0.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851    3.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    1.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14381435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAGAAAAAAAAAAAAAAAAYMGDBgAAAAABo0AAAAAAAAAGgBAAAABjxSggAIACAAABAAIAACQCAAAAAAAAAAAAAEAACAAABIAAAACAAAEAAAAAAGI6PyPgAAAAAAAAACAAAQAACAAAYgADEAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16Br2O4/c23-21-9-1-2-8-5-7(1)19(21)11-3-4-12(15(11)27-17(5)25)20(8,19)22(24)10(2)6(9)18(26)28-16(13(3)21)14(4)22/h1-16H

> <PUBCHEM_IUPAC_INCHIKEY>
GXBWGNCYNZVASU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
503.939487

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16Br2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
504.16804

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4OC2=O)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4OC2=O)Br)Br

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.941533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
16

> <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>
9  1  3
15  11  3
11  23  3
16  12  3
12  23  3
17  13  3
13  24  3
18  14  3
14  24  3
19  25  3
10  2  3
20  25  3
21  26  3
22  26  3
8  7  3
7  9  3

$$$$