LJ5
  Mrv0541 02241213522D          

 18 19  0  0  0  0            999 V2000
    2.7358    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.1612    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.3137    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -1.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08104

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(NC(=O)C2=CC=CC=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)

> <INCHI_KEY>
HKODPZBPODONGO-UHFFFAOYSA-N

> <FORMULA>
C13H9Br2NO2

> <MOLECULAR_WEIGHT>
371.024

> <EXACT_MASS>
368.900003831

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6562383679108212

> <JCHEM_AVERAGE_POLARIZABILITY>
29.578527370939742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.299070550666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.846758061573915

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.719195786189802

> <JCHEM_PKA_STRONGEST_BASIC>
-3.893844940371611

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
78.81800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08104

> <DRUG_GROUPS>
experimental

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

$$$$