21597607
  -OEChem-05102418152D

 51 61  0     1  0  0  0  0  0999 V2000
    6.1903   -1.7314    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    0.2075    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895    0.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -1.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    0.1749    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3456    0.7627    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9636    0.7627    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6546    1.7138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8450   -0.7697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5429    0.1763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4643   -0.7697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3515    0.7653    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7664    0.1763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8489    2.2960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6661   -1.7302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6847   -0.2906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4584   -0.7688    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0452    1.7110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6431   -1.7302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3828    0.6386    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6546    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657    1.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    2.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -0.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    0.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -2.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228   -1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -2.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    2.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    0.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -0.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -1.8576    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
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 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
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 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>
AAADceB4OAAAGAAAAAAAAAAAAAAAAYMGDBgAAAAABokYAAAAAAAAGgBAAAABjxSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAACAAABIAAAACAAAEAAAAAAGIzPDPgAAAAAAAAACAAAQAACAAAYgADEAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 8,12-dibromo-6,17-dioxo-16-oxaundecacyclo[11.9.0.01,8.02,15.03,7.04,14.05,12.09,21.011,20.013,19.018,22]docosane-10-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
8,12-dibromo-6,17-dioxo-16-oxaundecacyclo[11.9.0.01,8.02,15.03,7.04,14.05,12.09,21.011,20.013,19.018,22]docosane-10-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 8,12-dibromo-6,17-dioxo-16-oxaundecacyclo[11.9.0.0<SUP>1,8</SUP>.0<SUP>2,15</SUP>.0<SUP>3,7</SUP>.0<SUP>4,14</SUP>.0<SUP>5,12</SUP>.0<SUP>9,21</SUP>.0<SUP>11,20</SUP>.0<SUP>13,19</SUP>.0<SUP>18,22</SUP>]docosane-10-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 8,12-dibromo-6,17-dioxo-16-oxaundecacyclo[11.9.0.01,8.02,15.03,7.04,14.05,12.09,21.011,20.013,19.018,22]docosane-10-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 8,12-bis(bromanyl)-6,17-bis(oxidanylidene)-16-oxaundecacyclo[11.9.0.01,8.02,15.03,7.04,14.05,12.09,21.011,20.013,19.018,22]docosane-10-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8,12-dibromo-6,17-diketo-16-oxaundecacyclo[11.9.0.01,8.02,15.03,7.04,14.05,12.09,21.011,20.013,19.018,22]docosane-10-carboxylic acid ethyl ester

> <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>
547.96570

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20Br2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
548.2

> <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>
545.96775

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

$$$$