Mrv1652306241619042D          

 16 15  0  0  0  0            999 V2000
   -2.0734   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3590   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  1  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 10 13  1  1  0  0  0
  7 15  1  6  0  0  0
 10 16  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001920

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2.ClH/c1-7(11-2)10(13)8-3-5-9(12)6-4-8;/h3-7,10-13H,1-2H3;1H/t7-,10-;/m0./s1

> <INCHI_KEY>
ICBZSKCTKKUQSY-YUWZRIFDSA-N

> <FORMULA>
C10H16ClNO2

> <MOLECULAR_WEIGHT>
217.69

> <EXACT_MASS>
217.0869565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.983218767601063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]phenol hydrochloride

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.2835566920906289

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030693226171365

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.192670055448021

> <JCHEM_PKA_STRONGEST_BASIC>
9.801099074058046

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
51.6682

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]phenol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001920

> <NAME>
Oxilofrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11610

> <DRUG_NAME>
Oxilofrine

> <CAS_NUMBER>
942-51-8

> <UNII>
3O9694M5EO

$$$$