129154
  -OEChem-01072116083D

 31 33  0     0  0  0  0  0  0999 V2000
    1.7453    3.1773   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.5459    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -0.8152    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370    0.6125    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -0.7035   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.0509   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -0.0531    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -0.0457   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -0.0474    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -0.6818   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.6730   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -1.0164   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.3454    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -1.4220   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.3459    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -0.4383   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.9203    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.7608   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.5893   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    0.9798   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    0.9775    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.5930    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    0.4824   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305   -1.0704   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -1.0721    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    0.4795    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    1.5826    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -2.7377   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -2.4777   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    1.6546    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -1.7866    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01620

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1CCC(CC1)C1=CC2=CC(O)=CC(Br)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BrNO2/c14-11-7-10(16)5-9-6-12(17-13(9)11)8-1-3-15-4-2-8/h5-8,15-16H,1-4H2

> <INCHI_KEY>
ROFOHNHESMVUGP-UHFFFAOYSA-N

> <FORMULA>
C13H14BrNO2

> <MOLECULAR_WEIGHT>
296.164

> <EXACT_MASS>
295.020792

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9512204636289576

> <JCHEM_AVERAGE_POLARIZABILITY>
27.80006171252281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-bromo-2-(piperidin-4-yl)-1-benzofuran-5-ol

> <JCHEM_LOGP>
1.426095038161347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.301466126307005

> <JCHEM_PKA_STRONGEST_BASIC>
9.918124503285323

> <JCHEM_POLAR_SURFACE_AREA>
45.400000000000006

> <JCHEM_REFRACTIVITY>
69.87830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$