Mrv1652305271900162D          

 16 16  0  0  0  0            999 V2000
    0.7586    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    1.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022210

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)

> <INCHI_KEY>
VCKPUUFAIGNJHC-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.2133

> <EXACT_MASS>
224.079706882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.785928747145526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.212526806637731

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.856351637136484

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.986621703292279

> <JCHEM_PKA_STRONGEST_BASIC>
8.90351767222249

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
57.03110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxykynurenine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022210

> <GENERIC_NAME>
Hydroxykynurenine

$$$$