Mrv1909 03022020292D          

 13 13  0  0  0  0            999 V2000
    1.7861    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06838

> <DATABASE_NAME>
drugbank

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

> <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>
VSDUZFOSJDMAFZ-VIFPVBQESA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4806072591107501

> <JCHEM_AVERAGE_POLARIZABILITY>
19.375948772136258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
rabeximod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl L-phenylalaninate

> <SYNONYMS>
(S)-phenylalanine methyl ester; Methyl 3-phenyl-L-alaninate; Phenylalanine methyl ester

$$$$