0A9
  Mrv0541 02241213012D          

 14 14  0  0  0  0            999 V2000
   -0.6019    0.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3164   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.1593    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  4  1  0  0  0  0
  2 14  1  6  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06838

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=VSDUZFOSJDMAFZ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.375948772136226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-amino-3-phenylpropanoate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.223509109

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.966294450547218

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
49.885400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-amino-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl L-phenylalaninate

$$$$