25210478
  -OEChem-10051721073D

 33 34  0     0  0  0  0  0  0999 V2000
    4.5059   -2.8934   -0.0613 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    2.8289    0.0401 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    1.8322    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    0.0643   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -0.4034    0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    0.1810    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.0645    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    0.0090   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    0.6177    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.4816    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -0.4081   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.2843    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.6534   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    0.1109    2.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.2645   -2.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    0.9777    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -1.4294   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -1.3124   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.0947    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -0.0504   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -0.6777    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -0.5474   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -1.3595   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850   -0.9783   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -0.5905    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    1.1352    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -0.0755    3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.2962   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.4238   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    0.1204   -3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.8983    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -2.4115   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    1.0095    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07693

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IFECSMFQARKPSU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$