3BE
  Mrv0541 02241213092D          

 22 23  0  0  0  0            999 V2000
    2.2405    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    0.4530    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    0.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    0.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    0.0405    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    2.5155    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07044

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=CC(Br)=C2)C(O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Br3N2O3/c15-9-3-1-2-7(4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+

> <INCHI_KEY>
VOWXAXNVAGLOGM-NGYBGAFCSA-N

> <FORMULA>
C14H9Br3N2O3

> <MOLECULAR_WEIGHT>
492.945

> <EXACT_MASS>
489.816330105

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9210492658060078

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74927563116481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.662261976333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.940807773602148

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441517389918059

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21263595089235937

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
95.06569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

$$$$