Mrv1909 01072121082D          

 18 20  0  0  0  0            999 V2000
   -1.7670    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -0.4125    0.0000 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
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01620

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET01620

> <NAME>
O-desmethyl-brofaromine

> <CAS_NUMBER>
120465-04-5

$$$$