Mrv1652312081619472D          

 18 17  0  0  0  0            999 V2000
   -1.7231    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    1.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.9412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -2.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -1.9412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    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
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001621

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H

> <INCHI_KEY>
OPXKTCUYRHXSBK-UHFFFAOYSA-N

> <FORMULA>
C12H19Cl3N2O

> <MOLECULAR_WEIGHT>
313.65

> <EXACT_MASS>
312.0562963

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.747648050607722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol hydrochloride

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.3343827499999996

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.838522049375044

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06230490983889

> <JCHEM_PKA_STRONGEST_BASIC>
9.628065086799161

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
73.3841

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clenbuterol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001621

> <NAME>
Clenbuterol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01407

> <DRUG_NAME>
Clenbuterol

> <CAS_NUMBER>
21898-19-1

> <UNII>
GOR5747GWU

$$$$