C26
  Mrv0541 02241213292D          

 14 13  0  0  0  0            999 V2000
   -3.2901   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.4501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -1.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4320    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    0.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
  7 10  1  1  0  0  0
  7 14  1  1  0  0  0
  8  9  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
M  END
> <DATABASE_ID>
DB07518

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(CCCC)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1

> <INCHI_KEY>
MHGOKSLTIUHUBF-MRVPVSSYSA-N

> <FORMULA>
C8H18O4S

> <MOLECULAR_WEIGHT>
210.291

> <EXACT_MASS>
210.092579754

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999941449336

> <JCHEM_AVERAGE_POLARIZABILITY>
22.46600734173513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R)-2-ethylhexyl]oxy}sulfonic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
2.5589865353333328

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.232468167982337

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
50.40129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07518

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-ETHYL-1-HEXANESULFONIC ACID

$$$$