Mrv1652309042000342D          

 12 11  0  0  0  0            999 V2000
   -0.7810    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -0.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -1.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    0.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6478    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    1.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  5  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00449

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(C)[C@H](C(O)=O)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1

> <INCHI_KEY>
HIIZAGQWABAMRR-BYPYZUCNSA-N

> <FORMULA>
C7H10O5

> <MOLECULAR_WEIGHT>
174.1513

> <EXACT_MASS>
174.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.82669184112504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-oxo-3-(propan-2-yl)butanedioic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.2326764389999998

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.030518812521971

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.933653579611946

> <JCHEM_PKA_STRONGEST_BASIC>
-9.953657597776589

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
38.057900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-isopropyl-3-oxobutanedioic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00449

> <GENERIC_NAME>
(2S)-2-Isopropyl-3-oxosuccinate

> <SYNONYMS>
(2S)-2-(1-Methylethyl)-3-oxobutanedioate; (2S)-2-(1-Methylethyl)-3-oxobutanedioic acid; (2S)-2-Isopropyl-3-oxosuccinate; (2S)-2-Isopropyl-3-oxosuccinic acid; (2S)-3-oxo-2-(Propan-2-yl)butanedioate; (2S)-3-oxo-2-(Propan-2-yl)butanedioic acid; 2-Isopropyl-3-oxosuccinic acid; 2-oxo-4-Methyl-3-carboxypentanoate; 2-oxo-4-Methyl-3-carboxypentanoic acid; 3-Carboxy-4-methyl-2-oxopentanoate; 3-Carboxy-4-methyl-2-oxopentanoic acid

$$$$