OES
  Mrv0541 02231216112D          

 13 12  0  0  0  0            999 V2000
   -3.5725   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.1879    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    2.8577    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.2246    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  6  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02415

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC[S@@](=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1

> <INCHI_KEY>
IRJUEMKMQDEOTQ-CYBMUJFWSA-N

> <FORMULA>
C10H22O2S

> <MOLECULAR_WEIGHT>
206.345

> <EXACT_MASS>
206.134050638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.388196807222168e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54604216623278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-octane-1-sulfinyl]ethan-1-ol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.3085844506666657

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.18183577911573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.719265030214779

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.3501

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02415

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02420

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Octyl-2-Hydroxyethyl Sulfoxide

$$$$