NFA
  Mrv0541 02231217222D          

 13 13  0  0  0  0            999 V2000
   -0.2427    1.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    0.7680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04029

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=OBSIQMZKFXFYLV-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.577032452053203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
164.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.27067243933333324

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
164.2044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.337788111465454

> <JCHEM_PKA_STRONGEST_BASIC>
8.016671022162884

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
46.93850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylalanine amide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylalanine Amide

$$$$