44392243
  -OEChem-04252402062D

 37 40  0     1  0  0  0  0  0999 V2000
    2.0000   -2.0136    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    1.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -0.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674   -0.5922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0253    0.3475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7401   -0.0002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9989    0.9658    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1390   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3978    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6283    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581   -1.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    1.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    0.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4546    1.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441   -1.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330   -0.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9918    0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    1.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -2.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    0.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44392243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAEAAAAAAAAAAAAAAAAWAAAAAwYIEAAAAAAFgBAAAAHgBAAAABrQiBmAAywIMAAACIAiVSUACCAAAhAgQIiAEAZKgIIDLAkZGEIAhghCDIyhcdiMCOgAAgQAAAgACAAESAACEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,6S)-4-(4-bromo-3-methyl-phenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,6S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,6<I>S</I>)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.2.0<SUP>2,6</SUP>]undec-8-ene-3,5-dione

> <PUBCHEM_IUPAC_NAME>
(2R,6S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,6S)-4-(4-bromanyl-3-methyl-phenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,6S)-4-(4-bromo-3-methyl-phenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,14-15H,4-5H2,1H3/t10?,11?,14-,15+

> <PUBCHEM_IUPAC_INCHIKEY>
UZDGOIDIOAIBMA-JSHBZLHNSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
345.03644

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)N2C(=O)C3C4CCC(C3C2=O)C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4CCC3C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
37.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.03644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  22  6
6  23  6
7  9  3
8  10  3

$$$$