DSC
  Mrv0541 02241213352D          

 16 15  0  0  0  0            999 V2000
   -3.1696    0.2365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    0.9511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  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
 15 16  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
DB07681

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1

> <INCHI_KEY>
LDMOEFOXLIZJOW-UHFFFAOYSA-M

> <FORMULA>
C12H25O3S

> <MOLECULAR_WEIGHT>
249.39

> <EXACT_MASS>
249.152440356

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999740308821

> <JCHEM_AVERAGE_POLARIZABILITY>
29.939212425454958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecane-1-sulfonate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.072263983333333

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5855427919457972

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
66.2152

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DODECANESULFONATE ION

$$$$