1DB
  Mrv0541 02241213032D          

 14 13  0  0  0  0            999 V2000
   -3.2026    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  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
M  END
> <DATABASE_ID>
DB06893

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)

> <INCHI_KEY>
InChIKey=KVGOXGQSTGQXDD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.002374676486625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.12896526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decane-1-sulfonic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
3.183126653333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
222.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5855427919457954

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
58.134899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-DECANE-SULFONIC-ACID

$$$$