Mrv1652306031607472D          

 26 25  0  0  0  0            999 V2000
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 10  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 25  4  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044142

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CC(O)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H10F13NOS/c1-24(2)3-4(25)26-10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h4,25H,3H2,1-2H3

> <INCHI_KEY>
CDEMSYIHYQLSHQ-UHFFFAOYSA-N

> <FORMULA>
C10H10F13NOS

> <MOLECULAR_WEIGHT>
439.24

> <EXACT_MASS>
439.027551239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.826670095469275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfanyl]ethyl}dimethylamine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.710975719666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445140777588012

> <JCHEM_PKA_STRONGEST_BASIC>
8.257678603761336

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
63.06930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-hydroxy-2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfanyl]ethyl}dimethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
{2-hydroxy-2-[(tridecafluorohexyl)sulfanyl]ethyl}dimethylamine

> <CAS>
70983-60-7

$$$$