2BC
  Mrv0541 02241213062D          

 25 27  0  0  0  0            999 V2000
    0.5115    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -0.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    0.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187   -0.0480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    2.4270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06949

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C3C=CC=CC3=C2)C(O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+

> <INCHI_KEY>
LVLHTGJPIBVDTM-ZVBGSRNCSA-N

> <FORMULA>
C18H12Br2N2O3

> <MOLECULAR_WEIGHT>
464.107

> <EXACT_MASS>
461.921467554

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9205671875520471

> <JCHEM_AVERAGE_POLARIZABILITY>
39.331009956394496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.8829861076666665

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.941798268469995

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441550431703535

> <JCHEM_PKA_STRONGEST_BASIC>
0.33119988850141835

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
103.89309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06949

> <DRUG_GROUPS>
experimental

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

$$$$