7244
  -OEChem-10051720383D

 13 13  0     0  0  0  0  0  0999 V2000
    2.4775   -1.1480    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    1.7730   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.2593    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -1.4676   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    0.3227    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    2.3199    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -2.5341   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    0.6550    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -1.7699   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    1.3142   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04586

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <INCHI_KEY>
VADKRMSMGWJZCF-UHFFFAOYSA-N

> <FORMULA>
C6H5BrO

> <MOLECULAR_WEIGHT>
173.007

> <EXACT_MASS>
171.952377429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06537026988359264

> <JCHEM_AVERAGE_POLARIZABILITY>
13.051409723677878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromophenol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.438433119666666

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.155259313633366

> <JCHEM_PKA_STRONGEST_BASIC>
-6.676418492388258

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.661699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$