24790396
  -OEChem-04192413112D

 60 64  0     1  0  0  0  0  0999 V2000
    8.8627    4.4774    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    2.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348   -2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749    0.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -1.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    0.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0116   -0.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5116    1.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5116    1.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2085    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817    2.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    3.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841   -3.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854   -2.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786   -3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -0.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    2.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    1.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -0.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -1.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    3.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461    1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    4.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -3.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498   -1.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -4.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1020   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -4.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -4.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680   -4.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  6  0  0  0
 12 18  1  1  0  0  0
 12 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
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 29 32  2  0  0  0  0
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 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24790396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
916

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAWLAABQAAAHgBAAAABrajBmAQzwIMAAACIAiVSUACCAAAhAgQIiAGIZKiIYDrA0bGUIAhohyLIyjcdi8CeigAAAAAAAAAUAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(p-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,7<I>S</I>,8<I>R</I>)-7-(4-bromophenyl)-10-<I>tert</I>-butyl-2-methyl-4-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.0<SUP>2,6</SUP>]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_NAME>
(1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(p-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26BrN3O4/c1-14-6-12-17(13-7-14)28-23(33)26(5)19-18(21(31)30(22(19)32)25(2,3)4)20(29(26)24(28)34)15-8-10-16(27)11-9-15/h6-13,18-20H,1-5H3/t18-,19-,20-,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WGBWSMHIQRVTOQ-QIRMHMFVSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
523.11067

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
524.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=O)C3(C4C(C(N3C2=O)C5=CC=C(C=C5)Br)C(=O)N(C4=O)C(C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)[C@]3([C@@H]4[C@H]([C@H](N3C2=O)C5=CC=C(C=C5)Br)C(=O)N(C4=O)C(C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.11067

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  6
11  36  6
12  18  5
18  24  8
18  25  8
20  28  8
20  29  8
24  26  8
25  27  8
26  30  8
27  30  8
28  31  8
29  32  8
31  33  8
32  33  8
9  35  6

$$$$