Mrv1902 04031918572D          

 26 26  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    2.8794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002868

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H

> <INCHI_KEY>
FJTKCFSPYUMXJB-UHFFFAOYSA-N

> <FORMULA>
C20H28ClNO4

> <MOLECULAR_WEIGHT>
381.9

> <EXACT_MASS>
381.1706861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74763139047602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.032049373666668

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088176278612254

> <JCHEM_PKA_STRONGEST_BASIC>
9.313843379547583

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
98.54330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerulenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002868

> <NAME>
Bevantolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01295

> <DRUG_NAME>
Bevantolol

> <CAS_NUMBER>
42864-78-8

> <UNII>
4VB9HU07BC

$$$$