21597610
  -OEChem-05042415282D

 44 55  0     1  0  0  0  0  0999 V2000
    4.8075   -2.0137    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661   -0.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    1.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -0.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9628    0.4804    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0815   -1.0520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9688    0.4830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5809    0.4804    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2718    1.4315    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4622   -1.0520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1601   -0.1060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3836   -0.1060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4661    2.0137    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2834   -2.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3019   -0.5729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0756   -1.0511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6624    1.4287    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2604   -2.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.3563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2718    1.4315    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4681   -1.0511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5344    0.2194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6615   -1.0997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6996    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -1.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    0.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    0.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    2.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -2.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -1.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    1.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    1.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -1.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -1.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  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 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21597610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAEAAAAAAAAAAAAAAAAYMGDBgAAAAABokAAAAAAAAAGgBAAAABjxSggAIACAAABAAIAACQCAAAAAAAAAAAAAEAACAAABIAAAACAAAEAAAAAAGI6PyPgAAAAAAAAACAAAQAACAAAYgADEAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-bromo-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-bromo-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-bromo-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-bromo-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-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-bromo-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/C22H17BrO4/c23-22-12-4-1-2-7(12)18(24)26-16-6-3-5(15(16)22)14-17-13(3)20(9(2)6)10(1)8(19(25)27-17)11(4)21(14,20)22/h1-17H

> <PUBCHEM_IUPAC_INCHIKEY>
PXOPHDPGGWGZFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
424.03102

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17BrO4

> <PUBCHEM_MOLECULAR_WEIGHT>
425.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3C4C5C1C6C7C2C89C3C1C2C8C(C3C96C5(C(C23)C1OC4=O)Br)OC7=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3C4C5C1C6C7C2C89C3C1C2C8C(C3C96C5(C(C23)C1OC4=O)Br)OC7=O

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.03102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
20

> <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>
8  1  3
10  14  3
11  15  3
16  12  3
12  23  3
13  17  3
14  15  3
18  14  3
15  19  3
17  16  3
20  16  3
21  17  3
19  24  3
23  2  3
22  26  3
24  27  3
25  3  3
6  10  3
7  11  3
9  19  3

$$$$