Mrv1652305261923582D          

 11 10  0  0  0  0            999 V2000
   -0.3265   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    1.1276    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000398

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
RTGHRDFWYQHVFW-UHFFFAOYSA-N

> <FORMULA>
C6H8O5

> <MOLECULAR_WEIGHT>
160.1247

> <EXACT_MASS>
160.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.910695418944067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxohexanedioic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.1766289986666666

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.235829200342627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4748505038613793

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5471659957939785

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
33.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxoadipic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000398

> <GENERIC_NAME>
3-Oxoadipic acid

> <SYNONYMS>
3-Ketoadipate; 3-Ketoadipic acid; 3-Oxoadipate; 3-Oxoadipic acid; 3-Oxohexanedioate; 3-Oxohexanedioic acid; b-Ketoadipate; b-Ketoadipic acid; b-Oxoadipate; b-Oxoadipic acid; beta-Ketoadipate; beta-Ketoadipic acid; beta-Oxoadipate; beta-Oxoadipic acid

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