TFC
  Mrv0541 02241214122D          

 16 15  0  0  0  0            999 V2000
   -2.4113   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.1936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    0.6314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    0.9335    0.0000 F   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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08612

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCSCC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

> <INCHI_KEY>
WMQHRXUKAYSPPK-UHFFFAOYSA-N

> <FORMULA>
C11H19F3OS

> <MOLECULAR_WEIGHT>
256.328

> <EXACT_MASS>
256.110870535

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00045062146832664933

> <JCHEM_AVERAGE_POLARIZABILITY>
26.49866139949944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.850578788333333

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.34599243011215

> <JCHEM_PKA_STRONGEST_BASIC>
-9.738902954508415

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.01199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE

$$$$