Mrv1909 02122004342D          

 15 15  0  0  0  0            999 V2000
   -1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
 14  1  1  0  0  0  0
  2  3  1  0  0  0  0
 14  4  2  0  0  0  0
  5  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02070

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
YGPSJZOEDVAXAB-QMMMGPOBSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.2139

> <EXACT_MASS>
208.08479226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010552901519969602

> <JCHEM_AVERAGE_POLARIZABILITY>
20.588301379965444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.9081918808613114

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.367561190489468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1930897497171857

> <JCHEM_PKA_STRONGEST_BASIC>
8.964498944800997

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
55.05020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02070

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kynurenine

> <SYNONYMS>
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid; 3-Anthraniloyl-L-alanine; L-kynurenine

$$$$