1694
  Mrv0541 01051511312D          

 14 15  0  0  0  0            999 V2000
    3.8443    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04462

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1N=C2C(=N1)C(Br)=C(Br)C(Br)=C2Br

> <INCHI_IDENTIFIER>
InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)

> <INCHI_KEY>
OMZYUVOATZSGJY-UHFFFAOYSA-N

> <FORMULA>
C6HBr4N3

> <MOLECULAR_WEIGHT>
434.708

> <EXACT_MASS>
430.690397635

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013269082816519706

> <JCHEM_AVERAGE_POLARIZABILITY>
24.759707060483766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,7-tetrabromo-2H-1,2,3-benzotriazole

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.337917596666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.871357239471354

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7487476025697095

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
64.87140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04462

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrabromo-2-Benzotriazole

$$$$