146089
  -OEChem-10051721243D

 35 34  0     0  0  0  0  0  0999 V2000
   -1.7974    2.0793   -0.2630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -1.8315    0.9126 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -1.8906   -0.9696 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985   -0.9482    0.7809 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    0.9842   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    0.3544   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    0.2530    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    1.1491    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -0.6029   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.1995   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -0.7292    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    2.0227    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -1.6098   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    0.4791    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    0.2043   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -1.1132    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.6573   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    0.8195   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -0.1717    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685    1.2613    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    2.1679    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.6893    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -1.6007   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -0.1576   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    1.6372   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    0.1739   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    0.2638    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -1.1561    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.6275    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    3.0527    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722   -2.6209   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -1.6849    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -1.1957   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    0.4687    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.3195   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08612

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WMQHRXUKAYSPPK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$