Mrv1652308021721352D          

 18 20  0  0  0  0            999 V2000
   -0.4374    0.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.0749    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10 15  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
  5  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13876

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(OC(=C2)C2CCNCC2)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3

> <INCHI_KEY>
WZXHSWVDAYOFPE-UHFFFAOYSA-N

> <FORMULA>
C14H16BrNO2

> <MOLECULAR_WEIGHT>
310.191

> <EXACT_MASS>
309.036442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.916529853844242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidine

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.690562883

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.901400134897422

> <JCHEM_POLAR_SURFACE_AREA>
34.400000000000006

> <JCHEM_REFRACTIVITY>
74.3606

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brofaromine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Brofaromine

> <SYNONYMS>
Brofaromine; Consonar

$$$$