Mrv1718009301815392D          

 19 20  0  0  0  0            999 V2000
   -1.0716   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0
 10  3  2  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03322

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC[C@@H](O)COC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
AQHHHDLHHXJYJD-CQSZACIVSA-N

> <FORMULA>
C16H21NO2

> <MOLECULAR_WEIGHT>
259.3434

> <EXACT_MASS>
259.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.047011235253866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5836959293333335

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087930079742037

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166403559243

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
76.8257

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-propranolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03322

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dexpropranolol

> <SYNONYMS>
(+)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol; (+)-Propranolol; (R)-(+)-propranolol; 2R-Propranolol; D-Propranolol; Dexpropranolol; R (+)-Propanolol; R-(+)-Propranolol

$$$$