4BB
  Mrv0541 02241213122D          

 25 26  0  0  0  0            999 V2000
    1.2833    3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -1.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -4.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -4.5630    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -5.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -4.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -4.5630    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -2.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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>
DB07097

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+

> <INCHI_KEY>
FVJUELRQTOWYRY-ZVBGSRNCSA-N

> <FORMULA>
C18H18Br2N2O3

> <MOLECULAR_WEIGHT>
470.155

> <EXACT_MASS>
467.968417746

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9204772837096068

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48277380723106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.438565621666667

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.94198300326295

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441556657457301

> <JCHEM_PKA_STRONGEST_BASIC>
0.38370593601189124

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
106.1088

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07097

> <DRUG_GROUPS>
experimental

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

$$$$