Mrv1572004021603322D          

 19 18  0  0  0  0            999 V2000
    1.4988   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    0.3437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000905

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClNO2.ClH/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4;/h5-7,11,16-17H,8-9H2,1-4H3;1H

> <INCHI_KEY>
WJUUZHQWGKSLIJ-UHFFFAOYSA-N

> <FORMULA>
C14H23Cl2NO2

> <MOLECULAR_WEIGHT>
308.24

> <EXACT_MASS>
307.1105844

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.185664860489105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol hydrochloride

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.992261906666667

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087500711296151

> <JCHEM_PKA_STRONGEST_BASIC>
9.759522836750762

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
74.8597

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bupranolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000905

> <NAME>
Bupranolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB08808

> <DRUG_NAME>
Bupranolol

> <CAS_NUMBER>
15148-80-8

> <UNII>
DTC2G3GDPL

$$$$