1295
  Mrv0541 02231215222D          

 25 26  0  0  1  0            999 V2000
    7.3659   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8876    0.0000 C   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>
DB01295

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO4/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

> <INCHI_KEY>
HXLAFSUPPDYFEO-UHFFFAOYSA-N

> <FORMULA>
C20H27NO4

> <MOLECULAR_WEIGHT>
345.4327

> <EXACT_MASS>
345.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995168736564197

> <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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.032049373666668

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bevantolol

> <SYNONYMS>
(±)-bevantolol; 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol; 1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol; 1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol; 1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol; Bevantolol; Bévantolol; Bevantololum

> <SALTS>
Bevantolol hydrochloride

$$$$