Mrv0541 08091208242D          

 11 11  0  0  0  0            999 V2000
    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    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
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001937

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)C(=O)CC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)

> <INCHI_KEY>
JEJNWEREQWMOHB-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O3

> <MOLECULAR_WEIGHT>
154.1234

> <EXACT_MASS>
154.037842068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.421780784251265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-imidazol-5-yl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.124889965490174

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800511461389714

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6946732517793426

> <JCHEM_PKA_STRONGEST_BASIC>
6.69420357611656

> <JCHEM_POLAR_SURFACE_AREA>
83.05000000000001

> <JCHEM_REFRACTIVITY>
35.5439

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(imidazol-5-yl)pyruvic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21542

> <GENERIC_NAME>
Imidazole pyruvate

$$$$