Mrv0541 08261312252D          

 20 20  0  0  0  0            999 V2000
    4.1740   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4133    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000549

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2.ClH/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;1H

> <INCHI_KEY>
ZMRUPTIKESYGQW-UHFFFAOYSA-N

> <FORMULA>
C16H22ClNO2

> <MOLECULAR_WEIGHT>
295.804

> <EXACT_MASS>
295.13390666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476427391545

> <JCHEM_AVERAGE_POLARIZABILITY>
29.840325494682595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5836959293333335

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087930079742035

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166403559243

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
76.82570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000549

> <NAME>
Propranolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00571

> <DRUG_NAME>
Propranolol

> <CAS_NUMBER>
318-98-9

> <UNII>
F8A3652H1V

$$$$