Mrv1652306031607012D          

 21 22  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09013

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3

> <INCHI_KEY>
ZPQPDBIHYCBNIG-UHFFFAOYSA-N

> <FORMULA>
C16H21NO4

> <MOLECULAR_WEIGHT>
291.347

> <EXACT_MASS>
291.14705816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01096847938432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1-benzofuran-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.2309912156666667

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.580672055212787

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.918017317398515

> <JCHEM_PKA_STRONGEST_BASIC>
9.566244451801689

> <JCHEM_POLAR_SURFACE_AREA>
71.7

> <JCHEM_REFRACTIVITY>
79.49690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bentos

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Befunolol

> <SYNONYMS>
Befunolol; Befunololum

> <INTERNATIONAL_BRANDS>
Bentos; Bentox; Glauconex

> <SALTS>
Befunolol hydrochloride

$$$$