Mrv1652310271619532D          

 18 17  0  0  0  0            999 V2000
   -1.7878    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.5659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.5612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5020   -1.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -1.3870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    1.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  9  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 13  1  1  0  0  0  0
 10 14  1  1  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001453

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,12,14-17H,7-8H2,1-3H3;1H/t12-;/m0./s1

> <INCHI_KEY>
OWNWYCOLFIFTLK-YDALLXLXSA-N

> <FORMULA>
C13H22ClNO3

> <MOLECULAR_WEIGHT>
275.77

> <EXACT_MASS>
275.1288213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.860130994280837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol hydrochloride

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.34441615099948997

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.17970015088174

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121162873207073

> <JCHEM_PKA_STRONGEST_BASIC>
9.403548944560061

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ventolin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001453

> <NAME>
Levosalbutamol hydrochloride

> <DRUG_DRUGBANK_ID>
DB13139

> <DRUG_NAME>
Levosalbutamol

> <CAS_NUMBER>
50293-90-8

> <UNII>
WDQ1526QJM

$$$$