Mrv0541 02241222322D          

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  9  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00705

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)CCC(C(O)=O)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)

> <INCHI_KEY>
PYOHERBGXSPHQI-UHFFFAOYSA-N

> <FORMULA>
C7H8O7

> <MOLECULAR_WEIGHT>
204.1342

> <EXACT_MASS>
204.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.912394116569118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-oxobutane-1,2,4-tricarboxylic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
0.06998424266666664

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3812833978441486

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.495087121323362

> <JCHEM_PKA_STRONGEST_BASIC>
-9.94847891713068

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
39.77570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaloglutarate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00705

> <GENERIC_NAME>
2-Oxaloglutaric acid

> <SYNONYMS>
Oxaloglutarate

$$$$