DZ3
  Mrv0541 02241213352D          

 21 22  0  0  0  0            999 V2000
   -2.5911    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -1.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -0.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.0659    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -1.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -2.5409    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  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
M  END
> <DATABASE_ID>
DB07695

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1O)C(=O)NC1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)

> <INCHI_KEY>
HHFKUQZPNITQLU-UHFFFAOYSA-N

> <FORMULA>
C15H13Br2NO3

> <MOLECULAR_WEIGHT>
415.077

> <EXACT_MASS>
412.926218581

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6612917504039669

> <JCHEM_AVERAGE_POLARIZABILITY>
34.890020123569315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.0223480076666664

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.340987818733057

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.718227555085732

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1961785012793325

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
90.88130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

$$$$