Mrv1652302241718322D          

 20 19  0  0  0  0            999 V2000
   -4.2868    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002280

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3.ClH/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17;/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17);1H

> <INCHI_KEY>
UEWORNJBQXFYSM-UHFFFAOYSA-N

> <FORMULA>
C14H23ClN2O3

> <MOLECULAR_WEIGHT>
302.8

> <EXACT_MASS>
302.1397203

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.376965103829264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide hydrochloride

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.8319295400000002

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.033985011099048

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.034330679456996

> <JCHEM_PKA_STRONGEST_BASIC>
9.666164439953146

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
75.2385

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
practolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002280

> <NAME>
Practolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01297

> <DRUG_NAME>
Practolol

> <CAS_NUMBER>
6996-43-6

> <UNII>
AT88RXS5AE

$$$$