Mrv1909 02102017262D          

 20 21  0  0  0  0            999 V2000
   -1.2958    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    2.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -1.5200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2958   -2.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -2.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
 11  8  1  0  0  0  0
 14  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  6  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08371

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1

> <INCHI_KEY>
TVIDEEHSOPHZBR-AWEZNQCLSA-N

> <FORMULA>
C16H15NO3

> <MOLECULAR_WEIGHT>
269.2952

> <EXACT_MASS>
269.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004179769191198446

> <JCHEM_AVERAGE_POLARIZABILITY>
28.854802197936692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.27434704609028726

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5924176089955404

> <JCHEM_PKA_STRONGEST_BASIC>
9.376621310820484

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
75.69180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
p-Benzoyl-L-phenylalanine

> <SYNONYMS>
4-Benzoyl-L-phenylalanine; Para-(benzoyl)-phenylalanine

$$$$