Mrv1652306031607392D          

 30 35  0  0  0  0            999 V2000
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.9520    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    2.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  2  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 30 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044072

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1C(Br)C2CC1C1C2C(=O)N(CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Br4N2O4/c21-13-5-3-6(14(13)22)10-9(5)17(27)25(18(10)28)1-2-26-19(29)11-7-4-8(12(11)20(26)30)16(24)15(7)23/h5-16H,1-4H2

> <INCHI_KEY>
WOFYQUJNULCFLN-UHFFFAOYSA-N

> <FORMULA>
C20H20Br4N2O4

> <MOLECULAR_WEIGHT>
672.006

> <EXACT_MASS>
667.815659

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
50.857814074942965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,9-dibromo-4-(2-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}ethyl)-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.1920584106666663

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.522041509842045

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
120.76479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9-dibromo-4-(2-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}ethyl)-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-Ethane-1,2-diylbis(8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione)

> <CAS>
52907-07-0

$$$$