Mrv1652312081619482D          

 15 14  0  0  1  0            999 V2000
   -2.8069    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6634   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7655   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001778

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
WRONACHIHQGZSD-JGAZGGJJSA-N

> <FORMULA>
C12H20ClNO

> <MOLECULAR_WEIGHT>
229.75

> <EXACT_MASS>
229.123342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.50510538510259

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001778

> <NAME>
Etafedrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11587

> <DRUG_NAME>
Etafedrine

> <CAS_NUMBER>
530-35-8

> <UNII>
Y134VQ304Y

$$$$