Oxoadipic acid.mol
  Mrv1652309032023582D          

 11 10  0  0  0  0            999 V2000
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 11  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00142

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
FGSBNBBHOZHUBO-UHFFFAOYSA-N

> <FORMULA>
C6H8O5

> <MOLECULAR_WEIGHT>
160.1247

> <EXACT_MASS>
160.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.159721281418744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxohexanedioic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
0.33530536533333316

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.035296902862189

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842680623658864

> <JCHEM_PKA_STRONGEST_BASIC>
-9.657072598097674

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
33.484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxoadipate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00142

> <GENERIC_NAME>
Oxoadipic acid

> <SYNONYMS>
2-keto-adipate; 2-ketoadipate; 2-Ketoadipic acid; 2-Oxo-hexanedioate; 2-Oxo-hexanedioic acid; 2-oxoadipate; 2-Oxoadipic acid; 2-Oxohexanedioate; 2-Oxohexanedioic acid; 2-oxohexanedionic acid; a-Ketoadipate; a-Ketoadipic acid; a-Oxoadipate; a-Oxoadipic acid; alpha-Ketoadipate; alpha-ketoadipic acid; alpha-Oxoadipate; alpha-Oxoadipic acid; Oxoadipate

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