Mrv1902 04091917242D          

 22 22  0  0  0  0            999 V2000
    5.4592    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -1.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    0.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -0.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    0.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001100

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO4.ClH/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;1H

> <INCHI_KEY>
TVVTWOGRPVJKDJ-UHFFFAOYSA-N

> <FORMULA>
C16H22ClNO4

> <MOLECULAR_WEIGHT>
327.81

> <EXACT_MASS>
327.1237359

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <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 hydrochloride

> <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>
14.580696030680231

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.918069323636729

> <JCHEM_PKA_STRONGEST_BASIC>
9.655057358984909

> <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>
befunolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001100

> <NAME>
Befunolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB09013

> <DRUG_NAME>
Befunolol

> <CAS_NUMBER>
39543-79-8

> <UNII>
B03Z2VY37I

$$$$