TDA
  Mrv0541 02231216122D          

 15 14  0  0  0  0            999 V2000
   -4.9362   -0.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02448

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

> <INCHI_KEY>
SZHOJFHSIKHZHA-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
27.950210472661215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.922876782666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.28059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02448

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Tridecanoic Acid

$$$$