Mrv1909 02082019502D          

 14 13  0  0  0  0            999 V2000
    2.8026   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  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
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 11  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>
KVGOXGQSTGQXDD-UHFFFAOYSA-N

> <FORMULA>
C10H22O3S

> <MOLECULAR_WEIGHT>
222.345

> <EXACT_MASS>
222.12896526

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999740308821

> <JCHEM_AVERAGE_POLARIZABILITY>
26.002374676486284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decane-1-sulfonic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
3.183126653333333

> <ALOGPS_LOGS>
-3.49

> <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>
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>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decylsulfonic acid

> <SYNONYMS>
Decane-1-sulfonic acid

$$$$