Mrv1718005221812362D          

 13 13  0  0  0  0            999 V2000
   -2.1424   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146    0.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0060    1.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  4  5  1  0  0  0  0
  8 10  1  1  0  0  0
  2  3  1  0  0  0  0
  8 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11278

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1

> <INCHI_KEY>
FMCGSUUBYTWNDP-ONGXEEELSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.263

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.551710350844363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.7008826656666665

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88220555883537

> <JCHEM_PKA_STRONGEST_BASIC>
8.862630898806817

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
54.982

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylephedrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11278

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
DL-Methylephedrine

> <SYNONYMS>
(+/-)-Methylephedrine; (+/-)-N-methylephedrine; Methylephedrine, (+/-)-; Methylephedrine, DL-; N-methylephedrine DL-form

> <PRODUCTS>
Facol Classic One; Pancold S; Whituben

> <INTERNATIONAL_BRANDS>
DL-Methylephedrine HCl; dl-Methylephedrine Hydrochloride 10% Maruishi; dl-Methylephedrine Hydrochloride 10% Metal; dl-Methylephedrine Hydrochloride 10% Sankei; dl-Methylephedrine Hydrochloride 10% Sanwa; Methy F; Methylephedrine 10% Fuso; Methylhoedrin 10%; Tabellae DL-Methyl

> <SALTS>
DL-Methylephedrine hydrochloride

$$$$