Mrv1718005281812232D          

 19 18  0  0  0  0            999 V2000
   -2.3754    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002704

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19Cl2NO2.ClH/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15;/h4-6,10,16-17H,7-8H2,1-3H3;1H

> <INCHI_KEY>
GSMITOPOWVFGOM-UHFFFAOYSA-N

> <FORMULA>
C13H20Cl3NO2

> <MOLECULAR_WEIGHT>
328.66

> <EXACT_MASS>
327.055962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.290277369741847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol hydrochloride

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.082885193666667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087499606094866

> <JCHEM_PKA_STRONGEST_BASIC>
9.759522834381428

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
74.6233

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloranolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002704

> <NAME>
Cloranolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB13508

> <DRUG_NAME>
Cloranolol

> <CAS_NUMBER>
54247-25-5

> <UNII>
79SQ2WFQ23

$$$$