Mrv0541 02231216412D          

 13 13  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03090

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN[C@H](CC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-2-12-11(9-13)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3/t11-/m1/s1

> <INCHI_KEY>
InChIKey=VZZLSNMWFMAXGJ-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.26176005704291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
177.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(ethylamino)-3-phenylpropanal

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.7083871489999995

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
177.2429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.963570108526685

> <JCHEM_PKA_STRONGEST_BASIC>
8.324824565104885

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
53.71410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(ethylamino)-3-phenylpropanal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethylaminobenzylmethylcarbonyl Group

$$$$