Mrv1572004221603062D          

 20 19  0  0  0  0            999 V2000
   -3.0083    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001070

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NCC(O)COC1=CC=CC=C1OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H

> <INCHI_KEY>
COAJXCLTPGGDAJ-UHFFFAOYSA-N

> <FORMULA>
C15H24ClNO3

> <MOLECULAR_WEIGHT>
301.81

> <EXACT_MASS>
301.1444713

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0582188155548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(prop-2-en-1-yloxy)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol hydrochloride

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.1677977303333336

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087789908095793

> <JCHEM_PKA_STRONGEST_BASIC>
9.66616570398442

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.0014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxprenolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001070

> <NAME>
Oxprenolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01580

> <DRUG_NAME>
Oxprenolol

> <CAS_NUMBER>
6452-73-9

> <UNII>
F4XSI7SNIU

$$$$