Mrv0541 02241201482D          

 16 16  0  0  1  0            999 V2000
    9.5708   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -7.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -9.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563  -10.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -9.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -7.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   -7.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4287   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1432   -7.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4287   -8.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   -6.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -6.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 11 15  1  6  0  0  0
 16  9  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011631

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC(=O)C1=CC=CC(O)=C1N)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)/t6-/m0/s1

> <INCHI_KEY>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.2133

> <EXACT_MASS>
224.079706882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.667920358228034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
57.0311

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-L-kynurenine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011631

> <GENERIC_NAME>
L-3-Hydroxykynurenine

$$$$