Mrv1652302281821582D          

 14 13  0  0  0  0            999 V2000
10017.979210016.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.263710017.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.549510016.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.834910017.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.119810016.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.405110017.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.690410016.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.405110017.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.549510015.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.694910017.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.408410016.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.123810017.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.408410015.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.979210015.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003953

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-4H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
OMFWHSRZHVVVAL-UHFFFAOYSA-N

> <FORMULA>
C8H10O6

> <MOLECULAR_WEIGHT>
202.1614

> <EXACT_MASS>
202.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.721915493819772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dioxooctanedioic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
0.04522497000000014

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.186200696902542

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4605950368426903

> <JCHEM_PKA_STRONGEST_BASIC>
-7.280297244388544

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
43.327400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dioxooctanedioic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4999

> <NAME>
Succinyl acetoacetate

> <CAS>
65115-74-4

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$