1407
  Mrv0541 02231215282D          

 17 17  0  0  1  0            999 V2000
    5.2224    1.8794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01407

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18Cl2N2O/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

> <INCHI_KEY>
STJMRWALKKWQGH-UHFFFAOYSA-N

> <FORMULA>
C12H18Cl2N2O

> <MOLECULAR_WEIGHT>
277.19

> <EXACT_MASS>
276.079618622

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976535515238603

> <JCHEM_AVERAGE_POLARIZABILITY>
28.80620750782331

> <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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.3343827499999996

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
73.38409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01407

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Clenbuterol

> <SYNONYMS>
(±)-clenbuterol; 1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol; 4-amino-3,5-dichloro-α-(((1,1-dimethylethyl)amino)methyl)benzenemethanol; 4-amino-α-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol; Clenbuterol; Clenbutérol; Clenbuterolum

> <INTERNATIONAL_BRANDS>
Monores; Spiropent

> <SALTS>
Clenbuterol hydrochloride

$$$$