F21
  Mrv0541 02241213372D          

 22 24  0  0  0  0            999 V2000
   -2.7005    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    1.5476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    1.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -0.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -0.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0153   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.9274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -0.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 18  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07739

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)N1CCSCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1

> <INCHI_KEY>
SBUKSNPHYWXCDG-CYBMUJFWSA-N

> <FORMULA>
C14H19FN2O2S2

> <MOLECULAR_WEIGHT>
330.441

> <EXACT_MASS>
330.087197447

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.45520404985616336

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25199795432957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.2467816513333339

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.921972246735621

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
84.1974

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

$$$$