K25
  Mrv0541 02231217522D          

 16 17  0  0  0  0            999 V2000
    3.5420    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -0.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    0.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.9427    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.7073    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.5323    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    1.7677    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04719

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=NC2=C(Br)C(Br)=C(Br)C(Br)=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)

> <INCHI_KEY>
SLPJGDQJLTYWCI-UHFFFAOYSA-N

> <FORMULA>
C9H7Br4N3

> <MOLECULAR_WEIGHT>
476.788

> <EXACT_MASS>
472.737347827

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009843870629764512

> <JCHEM_AVERAGE_POLARIZABILITY>
31.533684972751562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6,7-tetrabromo-N,N-dimethyl-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.1268083639999995

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.77291897222383

> <JCHEM_PKA_STRONGEST_BASIC>
5.004917840993728

> <JCHEM_POLAR_SURFACE_AREA>
31.92

> <JCHEM_REFRACTIVITY>
79.36160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE

$$$$