DZ1
  Mrv0541 02241213352D          

 20 21  0  0  0  0            999 V2000
    2.8352    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -0.3578    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    1.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    2.1172    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    0.8797    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07693

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(C)=C1C(=O)NC1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)

> <INCHI_KEY>
IFECSMFQARKPSU-UHFFFAOYSA-N

> <FORMULA>
C15H13Br2NO2

> <MOLECULAR_WEIGHT>
399.077

> <EXACT_MASS>
396.931303959

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6565415473620944

> <JCHEM_AVERAGE_POLARIZABILITY>
33.235120396643296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.325913329333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.966868452150083

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.718611996623585

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2395171330013937

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
88.9004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

$$$$