Mrv1652312081619112D          

 19 18  0  0  0  0            999 V2000
   -4.0090   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000932

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NCC(O)COC1=CC=CC=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H

> <INCHI_KEY>
RRCPAXJDDNWJBI-UHFFFAOYSA-N

> <FORMULA>
C15H24ClNO2

> <MOLECULAR_WEIGHT>
285.81

> <EXACT_MASS>
285.1495567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.343938387043863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.6927899056666664

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087952044634939

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166510504235

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
74.6628

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alprenolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000932

> <NAME>
Alprenolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00866

> <DRUG_NAME>
Alprenolol

> <CAS_NUMBER>
13707-88-5

> <UNII>
2502C2OIRK

$$$$