UDT
  Mrv0541 02241214152D          

 14 13  0  0  0  0            999 V2000
   -2.7046    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8691    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.9311    0.0000 S   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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08684

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCOC(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)

> <INCHI_KEY>
RFWUWWWJCLPVPT-UHFFFAOYSA-N

> <FORMULA>
C11H22O2S

> <MOLECULAR_WEIGHT>
218.356

> <EXACT_MASS>
218.134050638

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999009419924563

> <JCHEM_AVERAGE_POLARIZABILITY>
26.883948854198522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyl sulfanylformate

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.9007707793333335

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.995932610796422

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.160700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Decyl Hydrogen Thiocarbonate

$$$$