DSB
  Mrv0541 02231217462D          

 16 15  0  0  0  0            999 V2000
   -3.0605    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04560

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
DUAWJQCMZICMIK-UHFFFAOYSA-N

> <FORMULA>
C10H14O6

> <MOLECULAR_WEIGHT>
230.2146

> <EXACT_MASS>
230.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9972262720722656

> <JCHEM_AVERAGE_POLARIZABILITY>
22.29637851165241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dioxodecanedioic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.08950642800000014

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.568672259905924

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9666122685799023

> <JCHEM_PKA_STRONGEST_BASIC>
-7.063488113253256

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
52.42580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04560

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,7-Dioxosebacic Acid

$$$$