Mrv1652307171819252D          

 14 14  0  0  0  0            999 V2000
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  4  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008762

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)=NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
KBOJOGQFRVVWBH-UHFFFAOYSA-N

> <FORMULA>
C8H11N3O3

> <MOLECULAR_WEIGHT>
197.1912

> <EXACT_MASS>
197.080041233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.817871965448585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxyethylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.5900007385531811

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.739111128770752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5811329524155284

> <JCHEM_PKA_STRONGEST_BASIC>
6.80243067765145

> <JCHEM_POLAR_SURFACE_AREA>
98.57000000000001

> <JCHEM_REFRACTIVITY>
48.0245

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxyethylidene)amino]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008762

> <GENERIC_NAME>
N-Acetylhistidine

$$$$