Mrv1652304202019302D          

 11 10  0  0  0  0            999 V2000
   12.0548   -7.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7693   -8.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403   -8.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837   -7.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403   -9.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -7.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982   -8.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837   -7.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0548   -9.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -9.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -7.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112179

> <DATABASE_NAME>
foodb

> <SMILES>
O\N=C(/CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+

> <INCHI_KEY>
RSXBEVMDACDZRB-ZZXKWVIFSA-N

> <FORMULA>
C5H7NO5

> <MOLECULAR_WEIGHT>
161.1128

> <EXACT_MASS>
161.032422339

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.619644469117683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-(hydroxyimino)pentanedioic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.09978351366666657

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9690918958107515

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.08295656229988

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8080372107141547

> <JCHEM_POLAR_SURFACE_AREA>
107.19000000000001

> <JCHEM_REFRACTIVITY>
32.7047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ketoglutaric acid oxime

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112179

> <GENERIC_NAME>
A-Ketoglutaric acid oxime

$$$$