51585474
  -OEChem-05102409452D

 44 48  0     1  0  0  0  0  0999 V2000
    9.8138    2.8598    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.1952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6552    1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626   -1.9151    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7716   -1.3274    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8532   -0.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1536   -1.3274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4626   -0.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2723   -2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5744   -1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449    0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6327    1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2260    2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -2.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    0.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -2.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380   -3.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -2.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2017   -3.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728   -2.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2971   -0.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2493    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    2.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    1.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -1.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  6  0  0  0
  9 15  1  0  0  0  0
  9 29  1  1  0  0  0
 10 16  1  6  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51585474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEEAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAWLAABQAAAHgJIAAABrSrBmCQwwIMAAACIAiVSUACCAAAhBwQYiAGIZqgIYDrB07GUIAhghCDIyhcdiMCOAgAAAAIAAAAEAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,6<I>S</I>,7<I>R</I>)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.0<SUP>2,6</SUP>]undecane-3,5-dione

> <PUBCHEM_IUPAC_NAME>
(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17BrClN3O2/c21-13-7-5-12(6-8-13)17-16-18(24-10-2-9-23(17)24)20(27)25(19(16)26)15-4-1-3-14(22)11-15/h1,3-8,11,16-18H,2,9-10H2/t16-,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LTXBXKMAYZVNNP-BZSNNMDCSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
445.01927

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17BrClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
446.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2C(C3C(N2C1)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2[C@H]([C@H]3[C@H](N2C1)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)Br

> <PUBCHEM_CACTVS_TPSA>
43.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.01927

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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
16  18  8
16  19  8
17  22  8
17  23  8
18  20  8
19  21  8
20  24  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
8  28  6
9  29  5

$$$$