Mrv1572003281623222D          

 14 14  0  0  0  0            999 V2000
   -1.0717    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    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  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
    1.0717    2.4750    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
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  3  2  1  1  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11587

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1

> <INCHI_KEY>
IRVLBORJKFZWMI-JQWIXIFHSA-N

> <FORMULA>
C12H19NO

> <MOLECULAR_WEIGHT>
193.29

> <EXACT_MASS>
193.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.825777990965676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.0576906203333336

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.881725787430451

> <JCHEM_PKA_STRONGEST_BASIC>
9.141231375175288

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
59.73060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11587

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etafedrine

> <SYNONYMS>
(-)-etafedrine; alpha-(1-(ethylmethylamino)ethyl)benzyl alcohol; Etafedrine

> <PRODUCTS>
Dalmacol; Mercodol With Decapryn; Ratio-calmydone

> <SALTS>
Etafedrine hydrochloride

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