2BE
  Mrv0541 02241213062D          

 22 23  0  0  0  0            999 V2000
    1.8111    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -1.4626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -0.2251    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    1.4249    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
  3  4  1  0  0  0  0
  3  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>
DB06950

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+

> <INCHI_KEY>
ZDMUFSJTENTNDA-NGYBGAFCSA-N

> <FORMULA>
C14H9Br2ClN2O3

> <MOLECULAR_WEIGHT>
448.494

> <EXACT_MASS>
445.866845165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9209164221486508

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73596737125554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.497554027333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.941080387246498

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441526450439992

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2594474805252954

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
92.2477

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06950

> <DRUG_GROUPS>
experimental

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

$$$$