Mrv1909 05212117462D          

 12 12  0  0  0  0            999 V2000
    0.3574    0.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    0.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0641   -0.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  1  0  0  0
  1  5  1  6  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14752

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m1/s1

> <INCHI_KEY>
KWGRBVOPPLSCSI-PSASIEDQSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.236

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001430531767204

> <JCHEM_AVERAGE_POLARIZABILITY>
18.86508489102873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.68730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-ephedrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14752

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Racephedrine

> <SYNONYMS>
(+-)-Ephedrine; Ephedrine DL-form; Racephedrine

> <PRODUCTS>
Chi Formula; Congest-ease; Ephedra; Fyto-HB Tea - 10mg/pck; Pro-enz 99; Slm Form - Tab; Zand Decongestant Herbal Cap

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