Mrv0541 02231217422D          

 13 14  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  7 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  4  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04462

> <DATABASE_NAME>
drugbank

> <SMILES>
Brc1c(Br)c(Br)c2nnnc2c1Br

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.241932611062573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
429.682572603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6Br4N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrabromo-1,2,3-benzotriazole

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.5962804256666665

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
433.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5435867371381238

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
65.4821

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabromo-1,2,3-benzotriazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrabromo-2-Benzotriazole

$$$$