DKA
  Mrv0541 02231217032D          

 12 11  0  0  0  0            999 V2000
   -3.2374   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -0.9938    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 12  1  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
M  END
> <DATABASE_ID>
DB03600

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

> <INCHI_KEY>
GHVNFZFCNZKVNT-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60666350635801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-3.26

> <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>
49.477599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03600

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01213; DB03838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Capric acid

> <SYNONYMS>
1-nonanecarboxylic acid; Capric acid; Decanoic acid; n-capric acid; n-decanoic acid; n-decylic acid

$$$$