Mrv1652304032018462D          

 17 17  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  4  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB098220

> <DATABASE_NAME>
foodb

> <SMILES>
CC(N=C(O)C(N)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
MIDZLCFIAINOQN-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O3

> <MOLECULAR_WEIGHT>
236.267

> <EXACT_MASS>
236.116092388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.800477366741962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]propanoic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-1.121846054191318

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.335760124158738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429179201586506

> <JCHEM_PKA_STRONGEST_BASIC>
9.534681680895794

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
62.93540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB098220

> <GENERIC_NAME>
Phenylalanyl-Alanine

$$$$