21597607
  -OEChem-05211321102D

 51 61  0     1  0  0  0  0  0999 V2000
    3.5718   -0.5272    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5484   -0.3859    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5426   -3.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -2.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    2.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -1.7028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6252   -2.6069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9988   -1.1150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6243   -2.5138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8802   -2.6474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6579   -2.9025    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3808   -1.1150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5543   -0.4948    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6898   -0.1639    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9945    0.7823    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8861   -2.6466    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0856   -3.2260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6898   -0.1639    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1898    1.3659    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5781   -1.7014    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2861   -2.6452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8852   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235   -2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -3.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -2.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098   -0.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    1.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -0.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    1.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -1.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -2.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666   -1.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -3.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    1.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    2.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    3.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    3.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    3.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  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 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 24  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
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 12 34  1  0  0  0  0
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 13 25  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
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 17 37  1  0  0  0  0
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 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 26  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21597607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAGAAAAAAAAAAAAAAAAYMGDBgAAAAABo0YAAAAAAAAGgBAAAABjxSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAACAAABIAAAACAAAEAAAAAAGIzPDPgAAAAAAAAACAAAQAACAAAYgADEAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20Br2O5/c1-2-30-19(28)8-11-3-4-10-7-9(3)21-15-5-6-14(17(27)13(5)23(11,21)25)24(26,12(4)8)22(10,21)16(6)18(15)31-20(7)29/h3-16,18H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MLOKJKAHXLJTGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
547.965701

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20Br2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
548.2206

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1C2C3C4C1C5(C6C7C8C9C1C7C55C4C(C3C59C2(C8C6=O)Br)C(=O)O1)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1C2C3C4C1C5(C6C7C8C9C1C7C55C4C(C3C59C2(C8C6=O)Br)C(=O)O1)Br

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.967748

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

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

$$$$