4OX
  Mrv0541 02231216052D          

 15 14  0  0  0  0            999 V2000
   -1.0704   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02260

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
XTQIBFVBYWIHIP-UHFFFAOYSA-N

> <FORMULA>
C10H16O5

> <MOLECULAR_WEIGHT>
216.231

> <EXACT_MASS>
216.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9899133757376402

> <JCHEM_AVERAGE_POLARIZABILITY>
22.514862447596933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxodecanedioic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.0897112973333334

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.909826477257602

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.307745826168944

> <JCHEM_PKA_STRONGEST_BASIC>
-7.356576829685785

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
51.784400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02260

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Oxosebacic Acid

$$$$