HPQ
  Mrv0541 02241213442D          

 14 14  0  0  0  0            999 V2000
    0.9975    1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2831   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  6  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07913

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCC1=CC=CC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1

> <INCHI_KEY>
ZDTWNRLBYDWRII-NSHDSACASA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9051513594627655

> <JCHEM_AVERAGE_POLARIZABILITY>
20.31136292078527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-5-phenylpentan-2-one

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.8518092406666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.94528910218136

> <JCHEM_PKA_STRONGEST_BASIC>
7.979690097433081

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
53.26840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07913

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HOMOPHENYLALANINYLMETHANE

$$$$