21597602
  -OEChem-05062422002D

 44 55  0     1  0  0  0  0  0999 V2000
    3.0224    2.2900    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    0.7741    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    2.9979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -2.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -2.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    2.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    0.3402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3684   -0.0937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2449    1.3151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2694    0.3402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7823   -0.3801    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2324   -1.0784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2846   -0.5786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3875   -1.5914    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.2299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1971   -1.3097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8900    1.9073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3252   -1.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2612    1.1870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7826   -0.5088    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8684    2.0970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4919    1.3151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2542   -1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -1.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -2.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    0.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110   -1.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -2.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    1.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -0.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    2.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    1.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  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 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  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 25  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  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 27  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 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21597602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAGAAAAAAAAAAAAAAAAYMGDBgAAAAABokAAAAAAAAAGgBAAAABjxSggAIACAAABAAIAACQCAAAAAAAAAAAAAEAACAAABIAAAACAAAEAAAAAAGI6PyPgAAAAAAAAACAAAQAACAAAYgADEAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,8,13-tribromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6,8,13-tribromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,8,13-tribromo-9,22-dioxadodecacyclo[11.11.0.0<SUP>1,18</SUP>.0<SUP>2,20</SUP>.0<SUP>3,12</SUP>.0<SUP>4,19</SUP>.0<SUP>5,11</SUP>.0<SUP>6,18</SUP>.0<SUP>7,16</SUP>.0<SUP>8,14</SUP>.0<SUP>15,24</SUP>.0<SUP>17,23</SUP>]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_NAME>
6,8,13-tribromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,8,13-tris(bromanyl)-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,8,13-tribromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15Br3O4/c23-20-9-1-2-8-5-7(1)18(20)11-3-4-12(13(11)28-16(5)26)19(8,18)21(24)10(2)6(9)17(27)29-22(25,14(3)20)15(4)21/h1-15H

> <PUBCHEM_IUPAC_INCHIKEY>
NNXUXIIWOJXUKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
581.85000

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15Br3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
583.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4(OC2=O)Br)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4(OC2=O)Br)Br)Br

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
579.85205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  1  3
12  24  3
13  24  3
14  25  3
15  25  3
17  16  3
16  20  3
19  18  3
18  22  3
11  2  3
20  26  3
21  26  3
22  27  3
23  27  3
8  12  3
9  13  3

$$$$