24790401
  -OEChem-04252410012D

 63 67  0     1  0  0  0  0  0999 V2000
    8.8627    4.5819    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -0.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348   -1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749    0.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -1.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116   -0.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2026    0.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5116    1.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5116    1.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2085    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    3.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817    2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    3.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841   -3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -4.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -0.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    1.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -1.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -0.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461    1.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    2.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    3.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    2.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    4.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498   -1.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1020   -2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -4.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -5.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -4.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  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 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  6  0  0  0
 12 18  1  1  0  0  0
 12 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  2  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 23 28  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  2  0  0  0  0
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 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24790401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
939

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAWLAABQAAAHgBAAAABrajBmAQzwIMAAACIAiVSUACCAAAhAgQIiAGIZKiIYDrA0bGUIAhohyLIyjcdi8CeggAAQAAAAAAEAACAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28BrN3O4/c1-6-27-20-19(22(32)31(23(20)33)26(3,4)5)21(16-10-12-17(28)13-11-16)30(27)25(35)29(24(27)34)18-9-7-8-15(2)14-18/h7-14,19-21H,6H2,1-5H3/t19-,20-,21-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UGVRMKVKPKBYAG-NUFXCCFXSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
537.12632

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
538.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12C3C(C(N1C(=O)N(C2=O)C4=CC=CC(=C4)C)C5=CC=C(C=C5)Br)C(=O)N(C3=O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)C4=CC=CC(=C4)C)C5=CC=C(C=C5)Br)C(=O)N(C3=O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
537.12632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  36  6
11  37  6
12  18  5
18  22  8
18  23  8
21  29  8
21  30  8
22  27  8
23  28  8
27  31  8
28  31  8
29  32  8
30  33  8
32  34  8
33  34  8
9  14  6

$$$$