Mrv1652306241618552D          

 15 15  0  0  0  0            999 V2000
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -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 14  1  6  0  0  0
 10 15  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11610

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
OXFGTKPPFSCSMA-XVKPBYJWSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11610

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxilofrine

> <SYNONYMS>
4-HMP; 4-hydroxyephedrine; Methyl synephrin; Methyl synephrine; Methylsympatol; Methylsynephrin; Methylsynephrine; Oxilofrine; Oxyephedrin; p-hydroxyephedrine

> <PRODUCTS>
Cophylac; Cophylac Drops

> <SALTS>
Oxilofrine hydrochloride

$$$$