227440
  -OEChem-05231310132D

 44 46  0     0  0  0  0  0  0999 V2000
    2.0000    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 27  1  0  0  0  0
  7 29  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 25  1  0  0  0  0
 19 35  1  0  0  0  0
 20 26  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  0  0  0  0
 30 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAHAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgBAAAABrASAmAIyBoAABACIAqBSAAACCAAkIAQIiAEECOgMJjKENRqAMSAkwBEIq5eJzODOoAAAEAAwBABAAAAgAGAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(3,5-dibromo-4-methoxy-benzoyl)phenyl]-(3,5-dibromo-4-methoxy-phenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3,5-dibromo-4-methoxyphenyl)-[2-[(3,5-dibromo-4-methoxyphenyl)-oxomethyl]phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
[2-(3,5-dibromo-4-methoxybenzoyl)phenyl]-(3,5-dibromo-4-methoxyphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3,5-bis(bromanyl)-4-methoxy-phenyl]-[2-[3,5-bis(bromanyl)-4-methoxy-phenyl]carbonylphenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(3,5-dibromo-4-methoxy-benzoyl)phenyl]-(3,5-dibromo-4-methoxy-phenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H14Br4O4/c1-29-21-15(23)7-11(8-16(21)24)19(27)13-5-3-4-6-14(13)20(28)12-9-17(25)22(30-2)18(26)10-12/h3-10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RSJJRCSTMYOQMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
661.758464

> <PUBCHEM_MOLECULAR_FORMULA>
C22H14Br4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
661.96016

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1Br)C(=O)C2=CC=CC=C2C(=O)C3=CC(=C(C(=C3)Br)OC)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1Br)C(=O)C2=CC=CC=C2C(=O)C3=CC(=C(C(=C3)Br)OC)Br)Br

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
657.762557

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
13  20  8
13  22  8
14  19  8
14  21  8
15  18  8
16  17  8
17  18  8
19  25  8
20  26  8
21  23  8
22  24  8
23  28  8
24  27  8
25  28  8
26  27  8
9  10  8
9  15  8

$$$$